2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C157H108ClF31N18O20 — CID 159202013

IUPAC2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.N#Cc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CF)CC4)cc3F)n2)c(F)c1.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)nc5OC(F)F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H22F6N4O3.C31H23ClF4N4O5.C31H21F8N3O4.C31H22F7N3O4.C31H20F6N4O4/c34-15-33(5-6-33)16-43-27-10-20(32(44)45)9-26(39)31(27)41-28(43)11-19-8-25(38)21(12-24(19)37)30-22(35)3-4-29(42-30)46-14-18-2-1-17(13-40)7-23(18)36;32-26-7-5-17(29(39-26)45-31(35)36)15-44-28-3-1-2-23(38-28)20-13-21(33)18(10-22(20)34)12-27-37-24-6-4-16(30(41)42)11-25(24)40(27)14-19-8-9-43-19;1-45-7-6-42-26-10-17(30(43)44)9-24(36)28(26)41-27(42)11-16-8-23(35)19(13-22(16)34)25-5-4-20(32)29(40-25)46-14-15-2-3-18(12-21(15)33)31(37,38)39;1-44-7-6-41-26-11-18(31(42)43)10-24(36)28(26)40-27(41)12-17-9-23(35)19(13-22(17)34)25-5-4-20(32)30(39-25)45-14-16-3-2-15(29(37)38)8-21(16)33;1-44-5-4-41-27-10-16(31(42)43)7-25(37)29(27)40-28(41)11-15-6-24(36)19(12-23(15)35)26-3-2-20(32)30(39-26)45-14-18-9-21(33)17(13-38)8-22(18)34/h1-4,7-10,12H,5-6,11,14-16H2,(H,44,45);1-7,10-11,13,19,31H,8-9,12,14-15H2,(H,41,42);2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,43,44);2-5,8-11,13,29H,6-7,12,14H2,1H3,(H,42,43);2-3,6-10,12H,4-5,11,14H2,1H3,(H,42,43)/t;19-;;;/m.0.../s1
InChIKeyKPKIBWOMRZVLHE-YPVOPAHYSA-N
MW3191.09 g/mol
LogP34.86
Rot. Bonds52

About 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 159202013) has the molecular formula C157H108ClF31N18O20 and a molecular weight of 3191.09 g/mol. Its IUPAC name is 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID159202013
Molecular FormulaC157H108ClF31N18O20
Molecular Weight3191.09 g/mol
Exact Mass3188.72
IUPAC Name2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.N#Cc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CF)CC4)cc3F)n2)c(F)c1.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)nc5OC(F)F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C33H22F6N4O3.C31H23ClF4N4O5.C31H21F8N3O4.C31H22F7N3O4.C31H20F6N4O4/c34-15-33(5-6-33)16-43-27-10-20(32(44)45)9-26(39)31(27)41-28(43)11-19-8-25(38)21(12-24(19)37)30-22(35)3-4-29(42-30)46-14-18-2-1-17(13-40)7-23(18)36;32-26-7-5-17(29(39-26)45-31(35)36)15-44-28-3-1-2-23(38-28)20-13-21(33)18(10-22(20)34)12-27-37-24-6-4-16(30(41)42)11-25(24)40(27)14-19-8-9-43-19;1-45-7-6-42-26-10-17(30(43)44)9-24(36)28(26)41-27(42)11-16-8-23(35)19(13-22(16)34)25-5-4-20(32)29(40-25)46-14-15-2-3-18(12-21(15)33)31(37,38)39;1-44-7-6-41-26-11-18(31(42)43)10-24(36)28(26)40-27(41)12-17-9-23(35)19(13-22(17)34)25-5-4-20(32)30(39-25)45-14-16-3-2-15(29(37)38)8-21(16)33;1-44-5-4-41-27-10-16(31(42)43)7-25(37)29(27)40-28(41)11-15-6-24(36)19(12-23(15)35)26-3-2-20(32)30(39-26)45-14-18-9-21(33)17(13-38)8-22(18)34/h1-4,7-10,12H,5-6,11,14-16H2,(H,44,45);1-7,10-11,13,19,31H,8-9,12,14-15H2,(H,41,42);2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,43,44);2-5,8-11,13,29H,6-7,12,14H2,1H3,(H,42,43);2-3,6-10,12H,4-5,11,14H2,1H3,(H,42,43)/t;19-;;;/m.0.../s1
InChIKeyKPKIBWOMRZVLHE-YPVOPAHYSA-N
XLogP34.86
TPSA492.82 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds52
Heavy Atoms227
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003191.09
LogP ≤ 534.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 159202013) is 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4cc(F)c(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.N#Cc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4(CF)CC4)cc3F)n2)c(F)c1.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)nc5OC(F)F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is KPKIBWOMRZVLHE-YPVOPAHYSA-N. The full InChI is InChI=1S/C33H22F6N4O3.C31H23ClF4N4O5.C31H21F8N3O4.C31H22F7N3O4.C31H20F6N4O4/c34-15-33(5-6-33)16-43-27-10-20(32(44)45)9-26(39)31(27)41-28(43)11-19-8-25(38)21(12-24(19)37)30-22(35)3-4-29(42-30)46-14-18-2-1-17(13-40)7-23(18)36;32-26-7-5-17(29(39-26)45-31(35)36)15-44-28-3-1-2-23(38-28)20-13-21(33)18(10-22(20)34)12-27-37-24-6-4-16(30(41)42)11-25(24)40(27)14-19-8-9-43-19;1-45-7-6-42-26-10-17(30(43)44)9-24(36)28(26)41-27(42)11-16-8-23(35)19(13-22(16)34)25-5-4-20(32)29(40-25)46-14-15-2-3-18(12-21(15)33)31(37,38)39;1-44-7-6-41-26-11-18(31(42)43)10-24(36)28(26)40-27(41)12-17-9-23(35)19(13-22(17)34)25-5-4-20(32)30(39-25)45-14-16-3-2-15(29(37)38)8-21(16)33;1-44-5-4-41-27-10-16(31(42)43)7-25(37)29(27)40-28(41)11-15-6-24(36)19(12-23(15)35)26-3-2-20(32)30(39-26)45-14-18-9-21(33)17(13-38)8-22(18)34/h1-4,7-10,12H,5-6,11,14-16H2,(H,44,45);1-7,10-11,13,19,31H,8-9,12,14-15H2,(H,41,42);2-5,8-10,12-13H,6-7,11,14H2,1H3,(H,43,44);2-5,8-11,13,29H,6-7,12,14H2,1H3,(H,42,43);2-3,6-10,12H,4-5,11,14H2,1H3,(H,42,43)/t;19-;;;/m.0.../s1.
What are the key properties of 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 3191.09 g/mol, XLogP of 34.86, 52 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[[6-chloro-2-(difluoromethoxy)-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(4-cyano-2,5-difluorophenyl)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]-3-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]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-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[4-(difluoromethyl)-2-fluorophenyl]methoxy]-5-fluoro-2-pyridinyl]-2,5-difluorophenyl]methyl]-7-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159202013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).