(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

C139H138F2N22O13 — CID 159255356

IUPAC(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
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C/C(=O)O)cc6n5C)CCC4)cc3n2C)nn1.Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5cccc(N)n5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CC2)nc2ccc(/C=C/C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCC3)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C36H36F2N6O3.C35H36N6O4.C35H34N4O3.C33H32N6O3/c1-43-27-20-23(9-10-24(27)31(22-13-17-36(37,38)18-14-22)32(43)26-5-3-6-29(39)40-26)33(47)42-35(15-4-16-35)34-41-25-11-7-21(8-12-30(45)46)19-28(25)44(34)2;1-40-27-20-23(11-12-24(27)31(22-7-4-5-8-22)32(40)26-14-15-29(45-3)39-38-26)33(44)37-35(17-6-18-35)34-36-25-13-9-21(10-16-30(42)43)19-28(25)41(34)2;1-39-30-14-10-22(11-15-31(40)41)19-29(30)37-34(39)35(16-6-17-35)38-33(42)24-12-13-26-25(20-24)21-27(28-9-4-5-18-36-28)32(26)23-7-2-3-8-23;1-38-26-18-22(9-10-23(26)29(21-5-3-4-6-21)30(38)25-19-34-15-16-35-25)31(42)37-33(13-14-33)32-36-24-11-7-20(8-12-28(40)41)17-27(24)39(32)2/h3,5-12,19-20,22H,4,13-18H2,1-2H3,(H2,39,40)(H,42,47)(H,45,46);9-16,19-20,22H,4-8,17-18H2,1-3H3,(H,37,44)(H,42,43);4-5,9-15,18-20,23H,2-3,6-8,16-17,21H2,1H3,(H,38,42)(H,40,41);7-12,15-19,21H,3-6,13-14H2,1-2H3,(H,37,42)(H,40,41)/b12-8+;16-10+;15-11+;12-8+
InChIKeyKVVBCVSILHDFGQ-BBEKRESRSA-N
MW2362.77 g/mol
LogP25.23
Rot. Bonds29

About (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

(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 (PubChem CID 159255356) has the molecular formula C139H138F2N22O13 and a molecular weight of 2362.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159255356
Molecular FormulaC139H138F2N22O13
Molecular Weight2362.77 g/mol
Exact Mass2361.08
IUPAC Name(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
SMILESCOc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C/C(=O)O)cc6n5C)CCC4)cc3n2C)nn1.Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5cccc(N)n5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CC2)nc2ccc(/C=C/C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCC3)CCC2)nc2cc(/C=C/C(=O)O)ccc21
InChIInChI=1S/C36H36F2N6O3.C35H36N6O4.C35H34N4O3.C33H32N6O3/c1-43-27-20-23(9-10-24(27)31(22-13-17-36(37,38)18-14-22)32(43)26-5-3-6-29(39)40-26)33(47)42-35(15-4-16-35)34-41-25-11-7-21(8-12-30(45)46)19-28(25)44(34)2;1-40-27-20-23(11-12-24(27)31(22-7-4-5-8-22)32(40)26-14-15-29(45-3)39-38-26)33(44)37-35(17-6-18-35)34-36-25-13-9-21(10-16-30(42)43)19-28(25)41(34)2;1-39-30-14-10-22(11-15-31(40)41)19-29(30)37-34(39)35(16-6-17-35)38-33(42)24-12-13-26-25(20-24)21-27(28-9-4-5-18-36-28)32(26)23-7-2-3-8-23;1-38-26-18-22(9-10-23(26)29(21-5-3-4-6-21)30(38)25-19-34-15-16-35-25)31(42)37-33(13-14-33)32-36-24-11-7-20(8-12-28(40)41)17-27(24)39(32)2/h3,5-12,19-20,22H,4,13-18H2,1-2H3,(H2,39,40)(H,42,47)(H,45,46);9-16,19-20,22H,4-8,17-18H2,1-3H3,(H,37,44)(H,42,43);4-5,9-15,18-20,23H,2-3,6-8,16-17,21H2,1H3,(H,38,42)(H,40,41);7-12,15-19,21H,3-6,13-14H2,1-2H3,(H,37,42)(H,40,41)/b12-8+;16-10+;15-11+;12-8+
InChIKeyKVVBCVSILHDFGQ-BBEKRESRSA-N
XLogP25.23
TPSA464.26 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002362.77
LogP ≤ 525.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-[3-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenyl]imidazolidine-2,4-dione
CID 157526938
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
1-(4-aminopiperidin-1-yl)ethanone;cyclopropyl-(4-methylpiperidin-1-yl)methanone;2,2-difluoro-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylbicyclo[2.2.2]octane;1,3-dimethylcyclobutane;1,4-dimethylcyclohexane;1,4-dimethylpiperidine;2,6-dimethylspiro[3.3]heptane;4-ethylcyclohexan-1-amine;1-ethyl-4-methylcyclohexane;1-fluoro-1,4-dimethylcyclohexane;2-methoxy-5-methylpyridine;2-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene;3-methylbenzoic acid;(3S)-3-methylcyclohexan-1-amine;(3S)-3-methylcyclopentan-1-amine;3-methyl-1H-indole;6-methyl-3H-indole;(2-methylphenyl) formate;1-(4-methylphenyl)imidazole;(3S)-3-methylpiperidine;4-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;5-methylpyrimidine;7-methylspiro[3.5]nonane;1-methyl-3-(trifluoromethyl)benzene;2-methyl-4-(trifluoromethyl)pyridine;1,1,4-trimethylcyclohexane;1,4-xylene
CID 158139900
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]cyclopropanecarboxamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]pentanamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 158328338
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
2-[2-(difluoromethoxy)-3-pyridinyl]-4-(methylamino)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-hydroxypropan-2-yl)phenyl]-7-[(4-pyrazol-1-ylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propanoylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[8-oxo-2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-7-yl]propanoic acid
CID 158637672
2-(6-amino-2-pyridinyl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;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;2-(5-bromopyrimidin-2-yl)-3-(4,4-difluorocyclohexyl)-1-methyl-N-[1-[1-methyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;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-2-(5-fluoro-2-pyridinyl)-1-methyl-N-[1-[1-methyl-6-(4-methylphenyl)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 159108587
CID 159305047
CID 159305047
8-tert-butylisoquinoline;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;1-tert-butyl-6-(1-methylpyrazol-4-yl)indole;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine;8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 160208400
(5R)-5-[4-[1-(cyclopropylmethyl)-6-(trifluoromethyl)benzimidazol-4-yl]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-pyrimidin-2-ylphenyl)imidazolidine-2,4-dione
CID 161728454
2-(5-chloro-2-pyridinyl)-3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclopent-3-en-1-yl]indole-6-carboxamide;3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-prop-1-en-2-ylindole-6-carboxamide
CID 123493039
1-cyclohexyl-N-[1-[3-methyl-6-[(E)-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;1-cyclohexyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-pyridin-2-yl-3H-indene-5-carboxamide;3-cyclopentyl-N-[1-[6-methoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyrazin-2-ylindole-6-carboxamide
CID 123495104

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(c5nc6ccc(/C=C/C(=O)O)cc6n5C)CCC4)cc3n2C)nn1.Cn1c(C2(NC(=O)c3ccc4c(C5CCC(F)(F)CC5)c(-c5cccc(N)n5)n(C)c4c3)CCC2)nc2ccc(/C=C/C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5cnccn5)n(C)c4c3)CC2)nc2ccc(/C=C/C(=O)O)cc21.Cn1c(C2(NC(=O)c3ccc4c(c3)CC(c3ccccn3)=C4C3CCCC3)CCC2)nc2cc(/C=C/C(=O)O)ccc21.
What is the InChIKey of (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?
The InChIKey is KVVBCVSILHDFGQ-BBEKRESRSA-N. The full InChI is InChI=1S/C36H36F2N6O3.C35H36N6O4.C35H34N4O3.C33H32N6O3/c1-43-27-20-23(9-10-24(27)31(22-13-17-36(37,38)18-14-22)32(43)26-5-3-6-29(39)40-26)33(47)42-35(15-4-16-35)34-41-25-11-7-21(8-12-30(45)46)19-28(25)44(34)2;1-40-27-20-23(11-12-24(27)31(22-7-4-5-8-22)32(40)26-14-15-29(45-3)39-38-26)33(44)37-35(17-6-18-35)34-36-25-13-9-21(10-16-30(42)43)19-28(25)41(34)2;1-39-30-14-10-22(11-15-31(40)41)19-29(30)37-34(39)35(16-6-17-35)38-33(42)24-12-13-26-25(20-24)21-27(28-9-4-5-18-36-28)32(26)23-7-2-3-8-23;1-38-26-18-22(9-10-23(26)29(21-5-3-4-6-21)30(38)25-19-34-15-16-35-25)31(42)37-33(13-14-33)32-36-24-11-7-20(8-12-28(40)41)17-27(24)39(32)2/h3,5-12,19-20,22H,4,13-18H2,1-2H3,(H2,39,40)(H,42,47)(H,45,46);9-16,19-20,22H,4-8,17-18H2,1-3H3,(H,37,44)(H,42,43);4-5,9-15,18-20,23H,2-3,6-8,16-17,21H2,1H3,(H,38,42)(H,40,41);7-12,15-19,21H,3-6,13-14H2,1-2H3,(H,37,42)(H,40,41)/b12-8+;16-10+;15-11+;12-8+.
What are the key properties of (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?
(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 has a molecular weight of 2362.77 g/mol, XLogP of 25.23, 29 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159255356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).