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

C171H134F16N24O18 — CID 161414899

IUPAC3-(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
SMILESCN1CC2CC1(Cn1c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc31)C2.COC1(Cn2c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CN(C2COC2)C1.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccn(-c5ccccc5)n4)n3)cc2F)nc2ccc(C(=O)O)cc21.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC45CC(CN4)C5)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4CCC(F)(F)C4)cc3F)n2)c(F)c1
InChIInChI=1S/C36H30F3N5O5.C35H28F3N5O3.C34H26F3N5O3.C33H23F5N4O3.C33H27F2N5O4/c1-47-36(18-43(19-36)25-16-48-17-25)20-44-32-11-22(35(45)46)7-8-31(32)41-33(44)12-24-10-29(39)26(13-28(24)38)30-3-2-4-34(42-30)49-15-23-6-5-21(14-40)9-27(23)37;1-42-17-21-14-35(42,15-21)19-43-31-11-22(34(44)45)7-8-30(31)40-32(43)12-24-10-28(38)25(13-27(24)37)29-3-2-4-33(41-29)46-18-23-6-5-20(16-39)9-26(23)36;35-25-8-19(15-38)4-5-22(25)17-45-32-3-1-2-28(41-32)24-12-26(36)23(9-27(24)37)11-31-40-29-7-6-21(33(43)44)10-30(29)42(31)18-34-13-20(14-34)16-39-34;34-24-10-18(16-39)4-5-20(24)17-45-31-3-1-2-27(41-31)23-14-25(35)21(11-26(23)36)13-30-40-28-7-6-19(32(43)44)12-29(28)42(30)22-8-9-33(37,38)15-22;1-43-15-14-39-30-17-21(33(41)42)10-11-29(30)36-31(39)18-22-16-27(35)25(19-26(22)34)28-8-5-9-32(37-28)44-20-23-12-13-40(38-23)24-6-3-2-4-7-24/h2-11,13,25H,12,15-20H2,1H3,(H,45,46);2-11,13,21H,12,14-15,17-19H2,1H3,(H,44,45);1-10,12,20,39H,11,13-14,16-18H2,(H,43,44);1-7,10-12,14,22H,8-9,13,15,17H2,(H,43,44);2-13,16-17,19H,14-15,18,20H2,1H3,(H,41,42)/t;;;22-;/m...0./s1
InChIKeyVVYKTTCPHVKIGJ-AKDFKZSISA-N
MW3117.07 g/mol
LogP31.40
Rot. Bonds48

About 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

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 (PubChem CID 161414899) has the molecular formula C171H134F16N24O18 and a molecular weight of 3117.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID161414899
Molecular FormulaC171H134F16N24O18
Molecular Weight3117.07 g/mol
Exact Mass3115.01
IUPAC Name3-(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
SMILESCN1CC2CC1(Cn1c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc31)C2.COC1(Cn2c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CN(C2COC2)C1.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccn(-c5ccccc5)n4)n3)cc2F)nc2ccc(C(=O)O)cc21.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC45CC(CN4)C5)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4CCC(F)(F)C4)cc3F)n2)c(F)c1
InChIInChI=1S/C36H30F3N5O5.C35H28F3N5O3.C34H26F3N5O3.C33H23F5N4O3.C33H27F2N5O4/c1-47-36(18-43(19-36)25-16-48-17-25)20-44-32-11-22(35(45)46)7-8-31(32)41-33(44)12-24-10-29(39)26(13-28(24)38)30-3-2-4-34(42-30)49-15-23-6-5-21(14-40)9-27(23)37;1-42-17-21-14-35(42,15-21)19-43-31-11-22(34(44)45)7-8-30(31)40-32(43)12-24-10-28(38)25(13-27(24)37)29-3-2-4-33(41-29)46-18-23-6-5-20(16-39)9-26(23)36;35-25-8-19(15-38)4-5-22(25)17-45-32-3-1-2-28(41-32)24-12-26(36)23(9-27(24)37)11-31-40-29-7-6-21(33(43)44)10-30(29)42(31)18-34-13-20(14-34)16-39-34;34-24-10-18(16-39)4-5-20(24)17-45-31-3-1-2-27(41-31)23-14-25(35)21(11-26(23)36)13-30-40-28-7-6-19(32(43)44)12-29(28)42(30)22-8-9-33(37,38)15-22;1-43-15-14-39-30-17-21(33(41)42)10-11-29(30)36-31(39)18-22-16-27(35)25(19-26(22)34)28-8-5-9-32(37-28)44-20-23-12-13-40(38-23)24-6-3-2-4-7-24/h2-11,13,25H,12,15-20H2,1H3,(H,45,46);2-11,13,21H,12,14-15,17-19H2,1H3,(H,44,45);1-10,12,20,39H,11,13-14,16-18H2,(H,43,44);1-7,10-12,14,22H,8-9,13,15,17H2,(H,43,44);2-13,16-17,19H,14-15,18,20H2,1H3,(H,41,42)/t;;;22-;/m...0./s1
InChIKeyVVYKTTCPHVKIGJ-AKDFKZSISA-N
XLogP31.40
TPSA545.38 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds48
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003117.07
LogP ≤ 531.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Analyze 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 with MolForge

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Related Compounds

WO2022109182, Example 18
CID 165112123
WO2022109182, Example 30
CID 163370743
WO2022109182, Example 17
CID 163370775
4-(aminomethyl)-N-[6-methyl-5-[8-(oxetan-3-yl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;6-(2-cyanopropan-2-yl)-N-[5-[6-ethoxy-5-(3-methyloxetan-3-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]pyridazine-4-carboxamide;2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[8-(3-methyloxetan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]pyridine-4-carboxamide;N-[3-[6-ethoxy-5-(3-methyloxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide;2-(2-hydroxypropan-2-yl)-N-[4-methyl-3-[8-(3-methyloxetan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]pyridine-4-carboxamide;N-[4-methyl-3-[8-(oxetan-3-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-3-(trifluoromethyl)benzamide;N-[6-methyl-5-[8-(oxetan-3-yl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 157146831
methyl 2-[[2-fluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-(1H-indazol-6-ylmethoxy)-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(2-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(1R)-1-phenylethoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2-fluoro-4-[6-[(1S)-1-phenylethoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 157634809
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
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2-difluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-phenoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 158064819
2-[[4-[4-[(4-cyano-2,5-difluorophenyl)methoxy]pyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[2-(4-cyano-2-fluorophenyl)ethyl]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[2,5-difluoro-4-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-(2-oxabicyclo[2.1.1]hexan-1-ylmethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,3,6-trifluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 158091934
2-[[2,5-Difluoro-4-[6-[(6-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[2,5-difluoro-4-[6-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 158310400
2-[[4-[6-[(4-cyano-2,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[2,5-difluoro-4-[5-fluoro-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 158541610
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2,2-difluorocyclobutyl)methyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-1-methoxypropan-2-yl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2S)-2-methoxypropyl]benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(2R)-2-methoxypropyl]benzimidazole-5-carboxylate
CID 158699538
Methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(fluoromethyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(methoxymethyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-5-yl]-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate;methyl 2-[[2,6-difluoro-4-(2-phenylmethoxy-3-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159099869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC2CC1(Cn1c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc31)C2.COC1(Cn2c(Cc3cc(F)c(-c4cccc(OCc5ccc(C#N)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CN(C2COC2)C1.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccn(-c5ccccc5)n4)n3)cc2F)nc2ccc(C(=O)O)cc21.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4CC45CC(CN4)C5)cc3F)n2)c(F)c1.N#Cc1ccc(COc2cccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4[C@H]4CCC(F)(F)C4)cc3F)n2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is VVYKTTCPHVKIGJ-AKDFKZSISA-N. The full InChI is InChI=1S/C36H30F3N5O5.C35H28F3N5O3.C34H26F3N5O3.C33H23F5N4O3.C33H27F2N5O4/c1-47-36(18-43(19-36)25-16-48-17-25)20-44-32-11-22(35(45)46)7-8-31(32)41-33(44)12-24-10-29(39)26(13-28(24)38)30-3-2-4-34(42-30)49-15-23-6-5-21(14-40)9-27(23)37;1-42-17-21-14-35(42,15-21)19-43-31-11-22(34(44)45)7-8-30(31)40-32(43)12-24-10-28(38)25(13-27(24)37)29-3-2-4-33(41-29)46-18-23-6-5-20(16-39)9-26(23)36;35-25-8-19(15-38)4-5-22(25)17-45-32-3-1-2-28(41-32)24-12-26(36)23(9-27(24)37)11-31-40-29-7-6-21(33(43)44)10-30(29)42(31)18-34-13-20(14-34)16-39-34;34-24-10-18(16-39)4-5-20(24)17-45-31-3-1-2-27(41-31)23-14-25(35)21(11-26(23)36)13-30-40-28-7-6-19(32(43)44)12-29(28)42(30)22-8-9-33(37,38)15-22;1-43-15-14-39-30-17-21(33(41)42)10-11-29(30)36-31(39)18-22-16-27(35)25(19-26(22)34)28-8-5-9-32(37-28)44-20-23-12-13-40(38-23)24-6-3-2-4-7-24/h2-11,13,25H,12,15-20H2,1H3,(H,45,46);2-11,13,21H,12,14-15,17-19H2,1H3,(H,44,45);1-10,12,20,39H,11,13-14,16-18H2,(H,43,44);1-7,10-12,14,22H,8-9,13,15,17H2,(H,43,44);2-13,16-17,19H,14-15,18,20H2,1H3,(H,41,42)/t;;;22-;/m...0./s1.
What are the key properties of 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?
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 has a molecular weight of 3117.07 g/mol, XLogP of 31.40, 48 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161414899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).