67195396
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2
3.732
8.9282
12.7328
6.3301
10.6603
8.9282
7.1962
11.5738
12.2429
11.7429
10.7648
11.7817
9.7942
9.7942
8.9282
5.4641
8.0622
8.0622
6.3301
8.9282
4.5981
4.9641
5.9641
7.1962
9.7942
8.0622
4.5981
3.732
9.7942
10.6603
8.0622
2.866
3.732
8.9282
2.866
11.092
12.7445
12.6578
11.5513
12.3093
10.1448
10.7
11.6954
11.1621
10.3312
12.8617
7.5252
4.4272
4.6541
5.501
6.501
6.2741
5.4272
7.8162
7.1962
6.5762
7.5252
5.135
3.732
10.3312
10.3503
11.1972
10.9703
7.5252
2.3291
-0.3988
2.6012
3.6012
-0.7049
-1.8988
-2.3988
-2.3988
-0.3988
-1.992
-2.7352
-3.6012
-3.3933
-1.0139
-1.8988
-0.8988
-0.3988
-0.3988
-0.8988
-1.8988
-0.8988
0.6012
0.1012
-1.2648
0.4672
0.6012
1.1012
1.1012
1.1012
-0.3988
2.1012
0.6012
2.1012
0.1012
1.6012
2.6012
1.1012
-1.6019
-3.0996
-2.2744
-4.1909
-3.8534
-3.3933
-4.0099
-0.3999
-0.9923
-0.5888
-0.0984
-2.2088
-0.9548
-1.8017
-1.5748
0.1572
1.0042
0.7772
0.6012
1.2212
0.6012
0.7912
1.4112
-1.0188
2.4112
0.0643
0.2912
1.1382
2.4112
1.4112
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
746
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31800000000000000000000000000001600000003C608000000000000001D000001F00000800000E28E19A0E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086C8602D8C8279898C28F80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethylpropanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methylphenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethylpropanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3,5-bis(fluoranyl)phenyl]-N-[4-(4-fluoranyl-2-methyl-phenyl)-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-difluorophenyl)-N-[4-(4-fluoro-2-methyl-phenyl)-6-[(2S)-2-methylolpyrrolidino]-3-pyridyl]-N,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H30F3N3O2/c1-17-10-19(29)7-8-23(17)24-14-26(34-9-5-6-22(34)16-35)32-15-25(24)33(4)27(36)28(2,3)18-11-20(30)13-21(31)12-18/h7-8,10-15,22,35H,5-6,9,16H2,1-4H3/t22-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FEASWPACKGADKY-QFIPXVFZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
497.229012
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H30F3N3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
497.55191
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)F)F)N4CCCC4CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)F)F)N4CCC[C@H]4CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
56.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
497.229012
36
1
1
0
0
0
0
0
1
1