24794525
  -OEChem-04262408402D

 53 57  0     0  0  0  0  0  0999 V2000
   10.0994   -1.1390    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -2.2152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241    1.5782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    0.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422   -2.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.4705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350    1.4722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489   -2.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818   -3.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670   -4.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    1.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950    3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    4.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 44  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24794525

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
671

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHwAYAAAADAzBnww98N9uEACoA7Z3ZACCgCk3AqAd+CG4ZNiIKPLA3fGEJQhogALIyacYicCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[7-(2,6-difluorophenyl)-2-(1-piperidylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[7-(2,6-difluorophenyl)-2-(1-piperidinylamino)-6-pyrrolo[2,3-d]pyrimidinyl]-(2-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[7-(2,6-difluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
[7-(2,6-difluorophenyl)-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[7-[2,6-bis(fluoranyl)phenyl]-2-(piperidin-1-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[7-(2,6-difluorophenyl)-2-(piperidinoamino)pyrrolo[2,3-d]pyrimidin-6-yl]-(2-fluorophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20F3N5O/c25-17-8-3-2-7-16(17)22(33)20-13-15-14-28-24(30-31-11-4-1-5-12-31)29-23(15)32(20)21-18(26)9-6-10-19(21)27/h2-3,6-10,13-14H,1,4-5,11-12H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QSBLSOLIGMIXBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
451.16199476

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20F3N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
451.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=C(C=CC=C4F)F)C(=O)C5=CC=CC=C5F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)NC2=NC=C3C=C(N(C3=N2)C4=C(C=CC=C4F)F)C(=O)C5=CC=CC=C5F

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
451.16199476

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
17  19  8
17  21  8
18  19  8
20  23  8
20  24  8
23  26  8
24  27  8
25  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
7  16  8
7  18  8
8  15  8
8  16  8
9  15  8
9  21  8

$$$$