Structural Complex
Chemical ID: A1CIK
IUPAC Name: (3S,4R)-1-{(2P)-2-(6-chloroquinolin-4-yl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]-1H-1,3-benzimidazole-6-carbonyl}-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccc2nc(-c3ccnc4ccccc34)n(Cc3cccc4ccccc34)c2c1)N1CC[C@H](c2ccccc2)C1
InChI: InChI=1S/C38H30N4O/c43-38(41-22-20-29(24-41)26-9-2-1-3-10-26)28-17-18-35-36(23-28)42(25-30-13-8-12-27-11-4-5-14-31(27)30)37(40-35)33-19-21-39-34-16-7-6-15-32(33)34/h1-19,21,23,29H,20,22,24-25H2/t29-/m0/s1
InChI Key: POCXOXQBZDBUQR-LJAQVGFWSA-N
Physiochemical Descriptor:
Formula: C42 H33 Cl F3 N5 O2
Molecular weight: 732.192
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 53
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3S,4R)-1-{(2P)-2-(6-chloroquinolin-4-yl)-1-[(1R)-1-(naphthalen-1-yl)ethyl]-1H-1,3-benzimidazole-6-carbonyl}-N-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 (3~{S},4~{R})-1-[2-(6-chloranylquinolin-4-yl)-3-[(1~{R})-1-naphthalen-1-ylethyl]benzimidazol-5-yl]carbonyl-~{N}-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(NC)C1CN(CC1c1cccc(c1)C(F)(F)F)C(=O)c1ccc2nc(c3ccnc4ccc(Cl)cc43)n(C(C)c3cccc4ccccc43)c2c1
InChI InChI 1.06 InChI=1S/C42H33ClF3N5O2/c1-24(30-12-6-8-25-7-3-4-11-31(25)30)51-38-20-27(13-15-37(38)49-39(51)32-17-18-48-36-16-14-29(43)21-33(32)36)41(53)50-22-34(35(23-50)40(52)47-2)26-9-5-10-28(19-26)42(44,45)46/h3-21,24,34-35H,22-23H2,1-2H3,(H,47,52)/t24-,34+,35-/m1/s1
InChIKey InChI 1.06 KCZFDLCTPOKDPP-LYORWDPXSA-N
SMILES_CANONICAL CACTVS 3.385 CNC(=O)[C@@H]1CN(C[C@H]1c2cccc(c2)C(F)(F)F)C(=O)c3ccc4nc(n([C@H](C)c5cccc6ccccc56)c4c3)c7ccnc8ccc(Cl)cc78
SMILES CACTVS 3.385 CNC(=O)[CH]1CN(C[CH]1c2cccc(c2)C(F)(F)F)C(=O)c3ccc4nc(n([CH](C)c5cccc6ccccc56)c4c3)c7ccnc8ccc(Cl)cc78
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@H](c1cccc2c1cccc2)n3c4cc(ccc4nc3c5ccnc6c5cc(cc6)Cl)C(=O)N7C[C@H]([C@@H](C7)C(=O)NC)c8cccc(c8)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 CC(c1cccc2c1cccc2)n3c4cc(ccc4nc3c5ccnc6c5cc(cc6)Cl)C(=O)N7CC(C(C7)C(=O)NC)c8cccc(c8)C(F)(F)F
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