(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid

C212H216FN33O17 — CID 158506156

IUPAC(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESC/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(C)nc6C)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cncc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)c1.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2cc(C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CC=CC2)nc2cc(/C=C/C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(-n3ccnc3)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C38H41N5O3.C37H39N5O4.C36H36N6O3.C35H35N7O.C33H32FN5O3.C33H33N5O3/c1-22(36(45)46)19-25-12-16-30-32(20-25)43(5)37(40-30)38(17-8-18-38)41-35(44)27-13-15-29-31(21-27)42(4)34(33(29)26-9-6-7-10-26)28-14-11-23(2)39-24(28)3;1-22(35(44)45)16-23-10-13-29-31(17-23)42(3)36(39-29)37(14-7-15-37)40-34(43)25-11-12-28-30(19-25)41(2)33(32(28)24-8-5-6-9-24)26-18-27(46-4)21-38-20-26;1-41-29-21-24(14-15-25(29)32(23-8-3-4-9-23)33(41)26-10-7-11-30(37)38-26)34(45)40-36(18-5-6-19-36)35-39-27-20-22(13-17-31(43)44)12-16-28(27)42(35)2;1-40-29-20-24(11-13-26(29)31(23-8-3-4-9-23)32(40)28-10-5-6-17-37-28)33(43)39-35(15-7-16-35)34-38-27-14-12-25(21-30(27)41(34)2)42-19-18-36-22-42;1-38-27-17-20(8-11-23(27)28(19-6-3-4-7-19)29(38)24-12-10-22(34)18-35-24)30(40)37-33(14-5-15-33)32-36-25-16-21(31(41)42)9-13-26(25)39(32)2;1-37-26-18-21(11-13-23(26)28(20-8-3-4-9-20)29(37)25-10-5-6-17-34-25)30(39)36-33(15-7-16-33)32-35-24-14-12-22(31(40)41)19-27(24)38(32)2/h11-16,19-21,26H,6-10,17-18H2,1-5H3,(H,41,44)(H,45,46);10-13,16-21,24H,5-9,14-15H2,1-4H3,(H,40,43)(H,44,45);5-7,10-17,20-21,23H,3-4,8-9,18-19H2,1-2H3,(H2,37,38)(H,40,45)(H,43,44);5-6,10-14,17-23H,3-4,7-9,15-16H2,1-2H3,(H,39,43);8-13,16-19H,3-7,14-15H2,1-2H3,(H,37,40)(H,41,42);5-6,10-14,17-20H,3-4,7-9,15-16H2,1-2H3,(H,36,39)(H,40,41)/b22-19+;22-16+;17-13+;;;
InChIKeyHKMIWOCRDANNLD-YREAOIDTSA-N
MW3517.27 g/mol
LogP40.73
Rot. Bonds40

About (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid

(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 158506156) has the molecular formula C212H216FN33O17 and a molecular weight of 3517.27 g/mol. Its IUPAC name is (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid
PubChem CID158506156
Molecular FormulaC212H216FN33O17
Molecular Weight3517.27 g/mol
Exact Mass3514.70
IUPAC Name(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid
SMILESC/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(C)nc6C)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cncc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)c1.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2cc(C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CC=CC2)nc2cc(/C=C/C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(-n3ccnc3)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C38H41N5O3.C37H39N5O4.C36H36N6O3.C35H35N7O.C33H32FN5O3.C33H33N5O3/c1-22(36(45)46)19-25-12-16-30-32(20-25)43(5)37(40-30)38(17-8-18-38)41-35(44)27-13-15-29-31(21-27)42(4)34(33(29)26-9-6-7-10-26)28-14-11-23(2)39-24(28)3;1-22(35(44)45)16-23-10-13-29-31(17-23)42(3)36(39-29)37(14-7-15-37)40-34(43)25-11-12-28-30(19-25)41(2)33(32(28)24-8-5-6-9-24)26-18-27(46-4)21-38-20-26;1-41-29-21-24(14-15-25(29)32(23-8-3-4-9-23)33(41)26-10-7-11-30(37)38-26)34(45)40-36(18-5-6-19-36)35-39-27-20-22(13-17-31(43)44)12-16-28(27)42(35)2;1-40-29-20-24(11-13-26(29)31(23-8-3-4-9-23)32(40)28-10-5-6-17-37-28)33(43)39-35(15-7-16-35)34-38-27-14-12-25(21-30(27)41(34)2)42-19-18-36-22-42;1-38-27-17-20(8-11-23(27)28(19-6-3-4-7-19)29(38)24-12-10-22(34)18-35-24)30(40)37-33(14-5-15-33)32-36-25-16-21(31(41)42)9-13-26(25)39(32)2;1-37-26-18-21(11-13-23(26)28(20-8-3-4-9-20)29(37)25-10-5-6-17-34-25)30(39)36-33(15-7-16-33)32-35-24-14-12-22(31(40)41)19-27(24)38(32)2/h11-16,19-21,26H,6-10,17-18H2,1-5H3,(H,41,44)(H,45,46);10-13,16-21,24H,5-9,14-15H2,1-4H3,(H,40,43)(H,44,45);5-7,10-17,20-21,23H,3-4,8-9,18-19H2,1-2H3,(H2,37,38)(H,40,45)(H,43,44);5-6,10-14,17-23H,3-4,7-9,15-16H2,1-2H3,(H,39,43);8-13,16-19H,3-7,14-15H2,1-2H3,(H,37,40)(H,41,42);5-6,10-14,17-20H,3-4,7-9,15-16H2,1-2H3,(H,36,39)(H,40,41)/b22-19+;22-16+;17-13+;;;
InChIKeyHKMIWOCRDANNLD-YREAOIDTSA-N
XLogP40.73
TPSA628.01 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds40
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003517.27
LogP ≤ 540.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(6-amino-2-pyridinyl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1-(cyclopropylmethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;3-cyclopentyl-N-[1-[1-ethyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopentyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide;3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopentyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;3-cyclopentyl-2-(6-methoxypyridazin-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclopropyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 158025161
N-[1-[6-(4-benzylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide;3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide;3-cyclopentyl-N-[1-[6-[6-(dimethylamino)-3-pyridinyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide;5-[2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]furan-2-carboxylic acid;3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methyl-N-[1-(1-methyl-6-pyrimidin-5-ylbenzimidazol-2-yl)cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
CID 158244564
CID 158399819
CID 158399819
N-[1-[6-(4-aminophenyl)-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide;(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;(E)-3-[2-[1-[[2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methyl-N-[1-[1-methyl-6-(4-methyl-5-oxo-1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-(1,3,4-oxadiazol-2-yl)benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-ylindole-6-carboxamide
CID 158472817
(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-(4,4-difluorocyclohexyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(6-methoxypyridazin-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[(3-cyclopentyl-1-methyl-2-pyrazin-2-ylindole-6-carbonyl)amino]cyclopropyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[(1-cyclopentyl-2-pyridin-2-yl-3H-indene-5-carbonyl)amino]cyclobutyl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 159255356
CID 159305047
CID 159305047
6-(4-benzylpiperazin-1-yl)-1,2-dimethylbenzimidazole;3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide;3-cyclopentyl-N-[1-[6-[6-(dimethylamino)-3-pyridinyl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide;3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-N-[1-[6-[5-(1-hydroxyethenyl)furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methylindole-6-carboxamide;3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methyl-N-(1-methylcyclobutyl)indole-6-carboxamide;3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methyl-N-[1-(1-methyl-6-pyrimidin-5-ylbenzimidazol-2-yl)cyclobutyl]indole-6-carboxamide;3-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-pyridinyl)-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
CID 159602606
2-[[4-[2-[(4-cyano-2,5-difluorophenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[2-[(4-cyano-2,5-difluorophenyl)methoxy]pyrimidin-4-yl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[3-fluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 161058566
3-(2-azabicyclo[2.1.1]hexan-1-ylmethyl)-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1S)-3,3-difluorocyclopentyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[3-methoxy-1-(oxetan-3-yl)azetidin-3-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]benzimidazole-5-carboxylic acid;2-[[2,5-difluoro-4-[6-[(1-phenylpyrazol-3-yl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 161414899
CID 161779543
CID 161779543
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazol-5-yl]methanone;[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazol-5-yl]methanone;bis([(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazol-5-yl]methanone);[(3R)-3-aminopiperidin-1-yl]-[1-ethyl-2-(1-ethylpyrrolo[2,3-b]pyridin-2-yl)-7-fluorobenzimidazol-5-yl]methanone;[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-1-methyl-2-(1-propylpyrrolo[2,3-b]pyridin-2-yl)benzimidazol-5-yl]methanone
CID 157175748
(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-oxohex-2-enamide;(E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoic acid;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]prop-2-enamide;(2,5-dioxopyrrolidin-1-yl) (E)-6-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxohex-2-enoate;1-hydroxypyrrolidine-2,5-dione
CID 157198176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid (CID 158506156) is (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid is C/C(=C\c1ccc2nc(C3(NC(=O)c4ccc5c(C6CCCC6)c(-c6ccc(C)nc6C)n(C)c5c4)CCC3)n(C)c2c1)C(=O)O.COc1cncc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C(\C)C(=O)O)cc6n5C)CCC4)cc3n2C)c1.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC2)nc2cc(C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cccc(N)n5)n(C)c4c3)CC=CC2)nc2cc(/C=C/C(=O)O)ccc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(-n3ccnc3)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccccn5)n(C)c4c3)CCC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid?
The InChIKey is HKMIWOCRDANNLD-YREAOIDTSA-N. The full InChI is InChI=1S/C38H41N5O3.C37H39N5O4.C36H36N6O3.C35H35N7O.C33H32FN5O3.C33H33N5O3/c1-22(36(45)46)19-25-12-16-30-32(20-25)43(5)37(40-30)38(17-8-18-38)41-35(44)27-13-15-29-31(21-27)42(4)34(33(29)26-9-6-7-10-26)28-14-11-23(2)39-24(28)3;1-22(35(44)45)16-23-10-13-29-31(17-23)42(3)36(39-29)37(14-7-15-37)40-34(43)25-11-12-28-30(19-25)41(2)33(32(28)24-8-5-6-9-24)26-18-27(46-4)21-38-20-26;1-41-29-21-24(14-15-25(29)32(23-8-3-4-9-23)33(41)26-10-7-11-30(37)38-26)34(45)40-36(18-5-6-19-36)35-39-27-20-22(13-17-31(43)44)12-16-28(27)42(35)2;1-40-29-20-24(11-13-26(29)31(23-8-3-4-9-23)32(40)28-10-5-6-17-37-28)33(43)39-35(15-7-16-35)34-38-27-14-12-25(21-30(27)41(34)2)42-19-18-36-22-42;1-38-27-17-20(8-11-23(27)28(19-6-3-4-7-19)29(38)24-12-10-22(34)18-35-24)30(40)37-33(14-5-15-33)32-36-25-16-21(31(41)42)9-13-26(25)39(32)2;1-37-26-18-21(11-13-23(26)28(20-8-3-4-9-20)29(37)25-10-5-6-17-34-25)30(39)36-33(15-7-16-33)32-35-24-14-12-22(31(40)41)19-27(24)38(32)2/h11-16,19-21,26H,6-10,17-18H2,1-5H3,(H,41,44)(H,45,46);10-13,16-21,24H,5-9,14-15H2,1-4H3,(H,40,43)(H,44,45);5-7,10-17,20-21,23H,3-4,8-9,18-19H2,1-2H3,(H2,37,38)(H,40,45)(H,43,44);5-6,10-14,17-23H,3-4,7-9,15-16H2,1-2H3,(H,39,43);8-13,16-19H,3-7,14-15H2,1-2H3,(H,37,40)(H,41,42);5-6,10-14,17-20H,3-4,7-9,15-16H2,1-2H3,(H,36,39)(H,40,41)/b22-19+;22-16+;17-13+;;;.
What are the key properties of (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid?
(E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 3517.27 g/mol, XLogP of 40.73, 40 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[1-[[2-(6-amino-2-pyridinyl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclopent-3-en-1-yl]-1-methylbenzimidazol-5-yl]prop-2-enoic acid;(E)-3-[2-[1-[[3-cyclopentyl-2-(2,6-dimethyl-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[[3-cyclopentyl-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-1-methylbenzimidazole-5-carboxylic acid;3-cyclopentyl-N-[1-(6-imidazol-1-yl-1-methylbenzimidazol-2-yl)cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;(E)-3-[2-[1-[[3-cyclopentyl-2-(5-methoxy-3-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid;2-[1-[(3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]cyclobutyl]-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 158506156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).