46902919
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5
255
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6.5991
7.5991
5.5991
5.0316
5.3976
6.3976
7.4651
11.7953
11.7953
7.6297
6.7637
4.001
2.269
8.3312
10.0632
11.7953
5.7331
3.135
4.001
2.269
3.135
4.8671
1.403
5.7331
0.5369
6.5991
5.7331
7.4651
6.5991
6.5991
7.4651
8.3312
9.1972
9.1972
10.0632
10.0632
10.9292
10.9292
10.9292
10.9292
10.0632
10.0632
9.1972
11.7953
12.6613
10.9292
8.3312
9.1972
7.4651
8.3312
7.4651
6.5991
5.8976
6.7637
3.5335
2.7365
4.2131
4.6116
2.0569
1.6584
2.7365
3.5335
5.2656
4.4685
1.0044
1.8015
0.8469
0
0.2269
5.1962
8.0021
6.5991
8.8681
8.6602
10.0632
11.4662
9.5263
9.5263
12.3322
12.3513
13.1982
12.9713
10.9292
8.3312
9.7341
6.9282
8.3312
8.1666
13.62
12.62
12.62
15.986
17.3521
15.62
8.12
8.62
5.62
16.486
17.986
11.12
10.12
9.62
5.62
2.62
0.12
11.62
10.12
11.12
9.62
11.62
9.62
11.12
10.12
11.62
10.12
11.12
9.62
12.62
10.12
8.62
8.12
7.12
8.62
6.62
8.12
7.12
5.12
4.12
2.62
3.62
2.12
3.62
8.12
2.12
2.62
1.12
2.12
0.62
1.12
0.62
16.486
16.986
12.0949
12.0949
9.5374
10.2277
11.7026
11.0123
9.145
9.145
12.0949
12.0949
9.145
9.145
10.6569
10.43
9.5831
9.81
11.43
9
9.93
6.81
9.24
6.81
5.31
3.93
3.93
7.5831
7.81
8.6569
1.5
3.24
0.81
2.43
0
16.796
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0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
1170
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
15
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB9C00000000000000000000000000000000000003C78C102000000000001D400001F00100800000C0CC19A163ECE93C81600B80635F75C00A2882035222008D8212E6CD80CE6FAC4F59B9431A866D419C8E9CFBED9D38EC8000142001000009000028400200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(4-cyanophenyl)-N-[3-[[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-oxomethyl]-5-methoxyphenyl]-3-pyridinecarboxamide;2,2,2-trifluoroacetic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]pyridine-3-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(4-cyanophenyl)-N-[3-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxy-phenyl]nicotinamide;2,2,2-trifluoroacetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C35H33F3N6O3.C2HF3O2/c1-3-43-10-12-44(13-11-43)22-25-8-9-29(18-32(25)35(36,37)38)41-33(45)26-15-30(17-31(16-26)47-2)42-34(46)28-14-27(20-40-21-28)24-6-4-23(19-39)5-7-24;3-2(4,5)1(6)7/h4-9,14-18,20-21H,3,10-13,22H2,1-2H3,(H,41,45)(H,42,46);(H,6,7)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JCKDFKQHXBPNAJ-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
756.249488
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C37H34F6N6O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
756.693479
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C4=CN=CC(=C4)C5=CC=C(C=C5)C#N)C(F)(F)F.C(=O)(C(F)(F)F)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C4=CN=CC(=C4)C5=CC=C(C=C5)C#N)C(F)(F)F.C(=O)(C(F)(F)F)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
148
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
756.249488
54
0
0
0
0
0
0
0
2
4