16063766
  -OEChem-05102415102D

 77 81  0     1  0  0  0  0  0999 V2000
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    4.5981   -4.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    4.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.6603    3.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16063766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
984

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/ocAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB0AAAHwAAAAAADijBmhw/8JMIEACoAjd3dACCgCkxEiAJ2CE4dJiIYHLAnZGUIAhohgLIyCcYiMCPgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[6-[(8<I>a</I><I>R</I>)-3,4,6,7,8,8<I>a</I>-hexahydro-1<I>H</I>-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-<I>N</I>,2-dimethylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoranyl-2-methyl-phenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[6-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H33F7N4O/c1-19-12-23(33)7-8-25(19)26-16-28(43-11-10-42-9-5-6-24(42)18-43)40-17-27(26)41(4)29(44)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h7-8,12-17,24H,5-6,9-11,18H2,1-4H3/t24-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NNVSEFRHINKQTR-XMMPIXPASA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
622.25425882

> <PUBCHEM_MOLECULAR_FORMULA>
C32H33F7N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
622.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5CCCC5C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5CCC[C@@H]5C4

> <PUBCHEM_CACTVS_TPSA>
39.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
622.25425882

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  20  8
11  24  8
13  45  5
20  21  8
21  22  8
22  23  8
23  24  8
26  31  8
26  33  8
28  34  8
28  35  8
31  38  8
33  40  8
34  36  8
35  37  8
36  41  8
37  41  8
38  42  8
40  42  8

$$$$