16064038
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9.7942
2
2.366
3.366
4.5981
3.5981
5.5981
14.1244
7.1962
13.2583
11.5263
9.7942
8.0622
13.2583
14.2045
12.3923
14.2045
14.7882
12.3923
13.2583
11.5263
10.6603
10.6603
9.7942
8.9282
8.9282
9.7942
6.3301
7.1962
10.6603
8.0622
8.9282
5.4641
5.8301
6.8301
10.6603
11.5263
8.9282
5.4641
4.5981
9.7942
4.5981
3.732
3.732
2.866
4.5981
14.7419
13.9535
12.7908
11.9938
13.9535
14.7419
15.249
15.249
11.9938
12.7908
13.0463
12.6477
10.9157
11.3142
14.1244
11.1972
8.3913
8.6822
8.0622
7.4422
8.3913
7.3671
7.1401
6.2932
5.2932
5.5201
6.3671
11.1972
11.2163
12.0632
11.8363
8.3913
6.001
4.5981
3.1951
3.75
-0.75
0.616
-1.116
3.75
2.75
2.75
-0.75
-1.75
-3.25
-2.25
-2.25
-0.25
-2.25
-1.9453
-1.75
-3.5547
-2.75
-3.75
-1.25
-3.25
-1.75
-0.75
-0.25
-0.75
-1.75
0.75
-0.25
-0.75
1.25
0.75
1.25
0.25
-1.116
0.616
2.25
0.75
2.25
1.25
-0.25
2.75
1.75
0.25
1.25
-0.25
2.75
-1.636
-1.3784
-1.275
-1.275
-4.1216
-3.864
-3.1647
-2.3353
-4.225
-4.225
-0.6674
-1.3577
-3.1423
-3.8326
-0.13
-0.44
-2.06
0.75
1.37
0.75
0.94
0.306
1.153
0.926
-0.806
-1.653
-1.426
2.56
0.2131
0.44
1.2869
2.56
1.56
-0.87
1.56
8
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3
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0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FB1C00000000000000000000000000001600000003C788100000000005801D000001F00000800000E88E19A1E3FF093081200A8023777740082802931122009D8213874988A7072C09D919460086E8602D8C8279898C28F80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[6-[8a-(hydroxymethyl)-1,3,4,6,7,8-hexahydropyrrolo[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
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[6-(8a-methylol-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-4-(4-fluoro-2-methyl-phenyl)-3-pyridyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C33H35F7N4O2/c1-20-12-24(34)6-7-25(20)26-16-28(43-10-11-44-9-5-8-31(44,18-43)19-45)41-17-27(26)42(4)29(46)30(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h6-7,12-17,45H,5,8-11,18-19H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WCYFCDCZFDGXRL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
652.264824
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C33H35F7N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
652.645422
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
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)N4CCN5CCCC5(C4)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
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)N4CCN5CCCC5(C4)CO
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
652.264824
46
1
0
1
0
0
0
0
1
1