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

C156H111F24N21O20 — CID 161058566

IUPAC2-[[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
SMILESN#Cc1cc(F)c(COc2nccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1F.N#Cc1cc(F)c(COc2nccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1F.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4ccnc(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4nc(OCc5ccc(C(F)F)cc5F)ccc4F)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(Cc3ccc(-c4ccnc(OCc5ccc(C(F)(F)F)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H23F6N3O4.C31H22F6N4O4.C31H23F5N4O4.C31H21F4N5O4.C31H22F3N5O4/c33-22-4-6-29(45-15-18-2-1-16(31(37)38)9-23(18)34)40-30(22)21-13-24(35)19(10-25(21)36)12-28-39-26-5-3-17(32(42)43)11-27(26)41(28)14-20-7-8-44-20;32-22-12-19(31(35,36)37)3-1-17(22)15-45-30-38-7-5-25(40-30)21-13-23(33)18(9-24(21)34)11-28-39-26-4-2-16(29(42)43)10-27(26)41(28)14-20-6-8-44-20;32-23-14-20(31(34,35)36)4-2-19(23)16-44-30-37-9-7-25(39-30)22-5-1-17(11-24(22)33)12-28-38-26-6-3-18(29(41)42)13-27(26)40(28)15-21-8-10-43-21;32-22-9-19(23(33)8-18(22)13-36)15-44-31-37-5-3-26(39-31)21-12-24(34)17(7-25(21)35)11-29-38-27-2-1-16(30(41)42)10-28(27)40(29)14-20-4-6-43-20;32-23-12-20(24(33)11-19(23)14-35)16-43-31-36-7-5-26(38-31)22-3-1-17(9-25(22)34)10-29-37-27-4-2-18(30(40)41)13-28(27)39(29)15-21-6-8-42-21/h1-6,9-11,13,20,31H,7-8,12,14-15H2,(H,42,43);1-5,7,9-10,12-13,20H,6,8,11,14-15H2,(H,42,43);1-7,9,11,13-14,21H,8,10,12,15-16H2,(H,41,42);1-3,5,7-10,12,20H,4,6,11,14-15H2,(H,41,42);1-5,7,9,11-13,21H,6,8,10,15-16H2,(H,40,41)/t2*20-;21-;20-;21-/m00000/s1
InChIKeyUDBWNVXQWCQIMS-LIDLEKJWSA-N
MW3055.68 g/mol
LogP31.30
Rot. Bonds46

About 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

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 (PubChem CID 161058566) has the molecular formula C156H111F24N21O20 and a molecular weight of 3055.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID161058566
Molecular FormulaC156H111F24N21O20
Molecular Weight3055.68 g/mol
Exact Mass3053.79
IUPAC Name2-[[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
SMILESN#Cc1cc(F)c(COc2nccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1F.N#Cc1cc(F)c(COc2nccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1F.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4ccnc(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4nc(OCc5ccc(C(F)F)cc5F)ccc4F)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(Cc3ccc(-c4ccnc(OCc5ccc(C(F)(F)F)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H23F6N3O4.C31H22F6N4O4.C31H23F5N4O4.C31H21F4N5O4.C31H22F3N5O4/c33-22-4-6-29(45-15-18-2-1-16(31(37)38)9-23(18)34)40-30(22)21-13-24(35)19(10-25(21)36)12-28-39-26-5-3-17(32(42)43)11-27(26)41(28)14-20-7-8-44-20;32-22-12-19(31(35,36)37)3-1-17(22)15-45-30-38-7-5-25(40-30)21-13-23(33)18(9-24(21)34)11-28-39-26-4-2-16(29(42)43)10-27(26)41(28)14-20-6-8-44-20;32-23-14-20(31(34,35)36)4-2-19(23)16-44-30-37-9-7-25(39-30)22-5-1-17(11-24(22)33)12-28-38-26-6-3-18(29(41)42)13-27(26)40(28)15-21-8-10-43-21;32-22-9-19(23(33)8-18(22)13-36)15-44-31-37-5-3-26(39-31)21-12-24(34)17(7-25(21)35)11-29-38-27-2-1-16(30(41)42)10-28(27)40(29)14-20-4-6-43-20;32-23-12-20(24(33)11-19(23)14-35)16-43-31-36-7-5-26(38-31)22-3-1-17(9-25(22)34)10-29-37-27-4-2-18(30(40)41)13-28(27)39(29)15-21-6-8-42-21/h1-6,9-11,13,20,31H,7-8,12,14-15H2,(H,42,43);1-5,7,9-10,12-13,20H,6,8,11,14-15H2,(H,42,43);1-7,9,11,13-14,21H,8,10,12,15-16H2,(H,41,42);1-3,5,7-10,12,20H,4,6,11,14-15H2,(H,41,42);1-5,7,9,11-13,21H,6,8,10,15-16H2,(H,40,41)/t2*20-;21-;20-;21-/m00000/s1
InChIKeyUDBWNVXQWCQIMS-LIDLEKJWSA-N
XLogP31.30
TPSA531.49 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds46
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003055.68
LogP ≤ 531.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 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 with MolForge

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Related Compounds

US10208019, Example 10A-35
CID 134611026
US10208019, Example 10A-66
CID 134611055
US10208019, Example 10A-63
CID 139208577
WO2022109182, Example 21
CID 163370817
WO2022109182, Example 18
CID 165112123
WO2022109182, Example 19
CID 165112124
US10208019, Example 10A-37
CID 134611027
US10208019, Example 1A-21
CID 134611115
US10208019, Example 1A-16
CID 134611120
US10208019, Example 10A-25
CID 139208560
US10208019, Example 14A-03
CID 139208667
WO2022109182, Example 30
CID 163370743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(F)c(COc2nccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1F.N#Cc1cc(F)c(COc2nccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1F.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4ccnc(OCc5ccc(C(F)(F)F)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(Cc3cc(F)c(-c4nc(OCc5ccc(C(F)F)cc5F)ccc4F)cc3F)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(Cc3ccc(-c4ccnc(OCc5ccc(C(F)(F)F)cc5F)n4)c(F)c3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 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?
The InChIKey is UDBWNVXQWCQIMS-LIDLEKJWSA-N. The full InChI is InChI=1S/C32H23F6N3O4.C31H22F6N4O4.C31H23F5N4O4.C31H21F4N5O4.C31H22F3N5O4/c33-22-4-6-29(45-15-18-2-1-16(31(37)38)9-23(18)34)40-30(22)21-13-24(35)19(10-25(21)36)12-28-39-26-5-3-17(32(42)43)11-27(26)41(28)14-20-7-8-44-20;32-22-12-19(31(35,36)37)3-1-17(22)15-45-30-38-7-5-25(40-30)21-13-23(33)18(9-24(21)34)11-28-39-26-4-2-16(29(42)43)10-27(26)41(28)14-20-6-8-44-20;32-23-14-20(31(34,35)36)4-2-19(23)16-44-30-37-9-7-25(39-30)22-5-1-17(11-24(22)33)12-28-38-26-6-3-18(29(41)42)13-27(26)40(28)15-21-8-10-43-21;32-22-9-19(23(33)8-18(22)13-36)15-44-31-37-5-3-26(39-31)21-12-24(34)17(7-25(21)35)11-29-38-27-2-1-16(30(41)42)10-28(27)40(29)14-20-4-6-43-20;32-23-12-20(24(33)11-19(23)14-35)16-43-31-36-7-5-26(38-31)22-3-1-17(9-25(22)34)10-29-37-27-4-2-18(30(40)41)13-28(27)39(29)15-21-6-8-42-21/h1-6,9-11,13,20,31H,7-8,12,14-15H2,(H,42,43);1-5,7,9-10,12-13,20H,6,8,11,14-15H2,(H,42,43);1-7,9,11,13-14,21H,8,10,12,15-16H2,(H,41,42);1-3,5,7-10,12,20H,4,6,11,14-15H2,(H,41,42);1-5,7,9,11-13,21H,6,8,10,15-16H2,(H,40,41)/t2*20-;21-;20-;21-/m00000/s1.
What are the key properties of 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?
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 has a molecular weight of 3055.68 g/mol, XLogP of 31.30, 46 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161058566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).