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

C159H105F31N18O20 — CID 158541610

IUPAC2-[[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
SMILESCOCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.N#Cc1cc(F)c(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)cc1F.N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)c(F)c1.O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H21F8N3O4.C32H22F7N3O4.C32H20F6N4O4.C32H21F5N4O4.C31H21F5N4O4/c33-21-3-4-26(41-30(21)47-14-15-1-2-18(11-22(15)34)32(38,39)40)20-12-23(35)16(7-24(20)36)10-28-42-29-25(37)8-17(31(44)45)9-27(29)43(28)13-19-5-6-46-19;33-21-3-4-26(40-31(21)46-14-16-2-1-15(30(38)39)7-22(16)34)20-12-23(35)17(8-24(20)36)11-28-41-29-25(37)9-18(32(43)44)10-27(29)42(28)13-19-5-6-45-19;33-21-1-2-27(40-31(21)46-14-18-8-22(34)17(12-39)7-23(18)35)20-11-24(36)15(5-25(20)37)10-29-41-30-26(38)6-16(32(43)44)9-28(30)42(29)13-19-3-4-45-19;33-22-3-4-27(39-31(22)45-15-17-2-1-16(13-38)7-23(17)34)21-12-24(35)18(8-25(21)36)11-29-40-30-26(37)9-19(32(42)43)10-28(30)41(29)14-20-5-6-44-20;1-43-7-6-40-27-11-19(31(41)42)10-25(36)29(27)39-28(40)12-18-9-24(35)20(13-23(18)34)26-5-4-21(32)30(38-26)44-15-17-3-2-16(14-37)8-22(17)33/h1-4,7-9,11-12,19H,5-6,10,13-14H2,(H,44,45);1-4,7-10,12,19,30H,5-6,11,13-14H2,(H,43,44);1-2,5-9,11,19H,3-4,10,13-14H2,(H,43,44);1-4,7-10,12,20H,5-6,11,14-15H2,(H,42,43);2-5,8-11,13H,6-7,12,15H2,1H3,(H,41,42)/t3*19-;20-;/m0000./s1
InChIKeyHOPAJAXYJDMGIJ-YGHZOUCYSA-N
MW3176.63 g/mol
LogP33.82
Rot. Bonds47

About 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

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 (PubChem CID 158541610) has the molecular formula C159H105F31N18O20 and a molecular weight of 3176.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID158541610
Molecular FormulaC159H105F31N18O20
Molecular Weight3176.63 g/mol
Exact Mass3174.73
IUPAC Name2-[[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
SMILESCOCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.N#Cc1cc(F)c(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)cc1F.N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)c(F)c1.O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H21F8N3O4.C32H22F7N3O4.C32H20F6N4O4.C32H21F5N4O4.C31H21F5N4O4/c33-21-3-4-26(41-30(21)47-14-15-1-2-18(11-22(15)34)32(38,39)40)20-12-23(35)16(7-24(20)36)10-28-42-29-25(37)8-17(31(44)45)9-27(29)43(28)13-19-5-6-46-19;33-21-3-4-26(40-31(21)46-14-16-2-1-15(30(38)39)7-22(16)34)20-12-23(35)17(8-24(20)36)11-28-41-29-25(37)9-18(32(43)44)10-27(29)42(28)13-19-5-6-45-19;33-21-1-2-27(40-31(21)46-14-18-8-22(34)17(12-39)7-23(18)35)20-11-24(36)15(5-25(20)37)10-29-41-30-26(38)6-16(32(43)44)9-28(30)42(29)13-19-3-4-45-19;33-22-3-4-27(39-31(22)45-15-17-2-1-16(13-38)7-23(17)34)21-12-24(35)18(8-25(21)36)11-29-40-30-26(37)9-19(32(42)43)10-28(30)41(29)14-20-5-6-44-20;1-43-7-6-40-27-11-19(31(41)42)10-25(36)29(27)39-28(40)12-18-9-24(35)20(13-23(18)34)26-5-4-21(32)30(38-26)44-15-17-3-2-16(14-37)8-22(17)33/h1-4,7-9,11-12,19H,5-6,10,13-14H2,(H,44,45);1-4,7-10,12,19,30H,5-6,11,13-14H2,(H,43,44);1-2,5-9,11,19H,3-4,10,13-14H2,(H,43,44);1-4,7-10,12,20H,5-6,11,14-15H2,(H,42,43);2-5,8-11,13H,6-7,12,15H2,1H3,(H,41,42)/t3*19-;20-;/m0000./s1
InChIKeyHOPAJAXYJDMGIJ-YGHZOUCYSA-N
XLogP33.82
TPSA503.72 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds47
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003176.63
LogP ≤ 533.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
Naperiglipron
CID 155433819
US10208019, Example 5A-01
CID 134611046
US10208019, Example 10A-47
CID 134611059
US10208019, Example 10A-54
CID 134611211
WO2022109182, Example 22
CID 163370732
WO2022109182, Example 20
CID 163370748
WO2022109182, Example 23
CID 163370769
WO2022109182, Example 21
CID 163370817
WO2022109182, Example 12
CID 164787168
Conveglipron
CID 166540968
US10208019, Example 2A-15
CID 134611041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1c(Cc2cc(F)c(-c3ccc(F)c(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.N#Cc1cc(F)c(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)cc1F.N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ccc2F)c(F)c1.O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1cc(F)c2nc(Cc3cc(F)c(-c4ccc(F)c(OCc5ccc(C(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 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?
The InChIKey is HOPAJAXYJDMGIJ-YGHZOUCYSA-N. The full InChI is InChI=1S/C32H21F8N3O4.C32H22F7N3O4.C32H20F6N4O4.C32H21F5N4O4.C31H21F5N4O4/c33-21-3-4-26(41-30(21)47-14-15-1-2-18(11-22(15)34)32(38,39)40)20-12-23(35)16(7-24(20)36)10-28-42-29-25(37)8-17(31(44)45)9-27(29)43(28)13-19-5-6-46-19;33-21-3-4-26(40-31(21)46-14-16-2-1-15(30(38)39)7-22(16)34)20-12-23(35)17(8-24(20)36)11-28-41-29-25(37)9-18(32(43)44)10-27(29)42(28)13-19-5-6-45-19;33-21-1-2-27(40-31(21)46-14-18-8-22(34)17(12-39)7-23(18)35)20-11-24(36)15(5-25(20)37)10-29-41-30-26(38)6-16(32(43)44)9-28(30)42(29)13-19-3-4-45-19;33-22-3-4-27(39-31(22)45-15-17-2-1-16(13-38)7-23(17)34)21-12-24(35)18(8-25(21)36)11-29-40-30-26(37)9-19(32(42)43)10-28(30)41(29)14-20-5-6-44-20;1-43-7-6-40-27-11-19(31(41)42)10-25(36)29(27)39-28(40)12-18-9-24(35)20(13-23(18)34)26-5-4-21(32)30(38-26)44-15-17-3-2-16(14-37)8-22(17)33/h1-4,7-9,11-12,19H,5-6,10,13-14H2,(H,44,45);1-4,7-10,12,19,30H,5-6,11,13-14H2,(H,43,44);1-2,5-9,11,19H,3-4,10,13-14H2,(H,43,44);1-4,7-10,12,20H,5-6,11,14-15H2,(H,42,43);2-5,8-11,13H,6-7,12,15H2,1H3,(H,41,42)/t3*19-;20-;/m0000./s1.
What are the key properties of 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?
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 has a molecular weight of 3176.63 g/mol, XLogP of 33.82, 47 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158541610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).