3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
C161H126Cl2F14N22O20S — CID 159947026
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCC(=O)N1CC[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC(=O)N1C[C@@H](F)C[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC(=O)N1C[C@H](F)C[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4csc(Cl)c4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/2C35H27F4N5O4.C34H26F3N5O4.C29H24ClFN4O4.C28H22ClF2N3O4S/c2*1-19(45)43-16-24(36)13-25(43)17-44-32-11-21(35(46)47)7-8-31(32)41-33(44)12-23-10-29(39)26(14-28(23)38)30-3-2-4-34(42-30)48-18-22-6-5-20(15-40)9-27(22)37;1-19(43)41-10-9-24(41)17-42-31-13-21(34(44)45)7-8-30(31)39-32(42)14-23-12-28(37)25(15-27(23)36)29-3-2-4-33(40-29)46-18-22-6-5-20(16-38)11-26(22)35;1-38-12-11-35-26-14-20(29(36)37)7-10-25(26)33-27(35)15-18-5-6-19(13-23(18)31)24-3-2-4-28(34-24)39-17-22-9-8-21(30)16-32-22;1-37-8-7-34-24-11-17(28(35)36)5-6-23(24)32-26(34)12-18-10-21(31)19(13-20(18)30)22-3-2-4-27(33-22)38-14-16-9-25(29)39-15-16/h2*2-11,14,24-25H,12-13,16-18H2,1H3,(H,46,47);2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,44,45);2-10,13-14,16H,11-12,15,17H2,1H3,(H,36,37);2-6,9-11,13,15H,7-8,12,14H2,1H3,(H,35,36)/t24-,25+;24-,25-;24-;;/m011../s1
InChIKeyOBPVFYLRKUJNOJ-DPOKHWKOSA-N
MW3057.86 g/mol
LogP30.71
Rot. Bonds47
About 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 159947026) has the molecular formula C161H126Cl2F14N22O20S and a molecular weight of 3057.86 g/mol. Its IUPAC name is 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid |
|---|---|
| PubChem CID | 159947026 |
| Molecular Formula | C161H126Cl2F14N22O20S |
| Molecular Weight | 3057.86 g/mol |
| Exact Mass | 3054.84 |
| IUPAC Name | 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid |
| SMILES | CC(=O)N1CC[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC(=O)N1C[C@@H](F)C[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC(=O)N1C[C@H](F)C[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4csc(Cl)c4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21 |
| InChI | InChI=1S/2C35H27F4N5O4.C34H26F3N5O4.C29H24ClFN4O4.C28H22ClF2N3O4S/c2*1-19(45)43-16-24(36)13-25(43)17-44-32-11-21(35(46)47)7-8-31(32)41-33(44)12-23-10-29(39)26(14-28(23)38)30-3-2-4-34(42-30)48-18-22-6-5-20(15-40)9-27(22)37;1-19(43)41-10-9-24(41)17-42-31-13-21(34(44)45)7-8-30(31)39-32(42)14-23-12-28(37)25(15-27(23)36)29-3-2-4-33(40-29)46-18-22-6-5-20(16-38)11-26(22)35;1-38-12-11-35-26-14-20(29(36)37)7-10-25(26)33-27(35)15-18-5-6-19(13-23(18)31)24-3-2-4-28(34-24)39-17-22-9-8-21(30)16-32-22;1-37-8-7-34-24-11-17(28(35)36)5-6-23(24)32-26(34)12-18-10-21(31)19(13-20(18)30)22-3-2-4-27(33-22)38-14-16-9-25(29)39-15-16/h2*2-11,14,24-25H,12-13,16-18H2,1H3,(H,46,47);2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,44,45);2-10,13-14,16H,11-12,15,17H2,1H3,(H,36,37);2-6,9-11,13,15H,7-8,12,14H2,1H3,(H,35,36)/t24-,25+;24-,25-;24-;;/m011../s1 |
| InChIKey | OBPVFYLRKUJNOJ-DPOKHWKOSA-N |
| XLogP | 30.71 |
| TPSA | 549.85 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 220 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3057.86 |
| LogP ≤ 5 | 30.71 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 35 |
Frequently Asked Questions
What is the IUPAC name of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 159947026) is 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is CC(=O)N1CC[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC(=O)N1C[C@@H](F)C[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.CC(=O)N1C[C@H](F)C[C@@H]1Cn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4csc(Cl)c4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is OBPVFYLRKUJNOJ-DPOKHWKOSA-N. The full InChI is InChI=1S/2C35H27F4N5O4.C34H26F3N5O4.C29H24ClFN4O4.C28H22ClF2N3O4S/c2*1-19(45)43-16-24(36)13-25(43)17-44-32-11-21(35(46)47)7-8-31(32)41-33(44)12-23-10-29(39)26(14-28(23)38)30-3-2-4-34(42-30)48-18-22-6-5-20(15-40)9-27(22)37;1-19(43)41-10-9-24(41)17-42-31-13-21(34(44)45)7-8-30(31)39-32(42)14-23-12-28(37)25(15-27(23)36)29-3-2-4-33(40-29)46-18-22-6-5-20(16-38)11-26(22)35;1-38-12-11-35-26-14-20(29(36)37)7-10-25(26)33-27(35)15-18-5-6-19(13-23(18)31)24-3-2-4-28(34-24)39-17-22-9-8-21(30)16-32-22;1-37-8-7-34-24-11-17(28(35)36)5-6-23(24)32-26(34)12-18-10-21(31)19(13-20(18)30)22-3-2-4-27(33-22)38-14-16-9-25(29)39-15-16/h2*2-11,14,24-25H,12-13,16-18H2,1H3,(H,46,47);2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,44,45);2-10,13-14,16H,11-12,15,17H2,1H3,(H,36,37);2-6,9-11,13,15H,7-8,12,14H2,1H3,(H,35,36)/t24-,25+;24-,25-;24-;;/m011../s1.
What are the key properties of 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 3057.86 g/mol, XLogP of 30.71, 47 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4S)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;3-[[(2R,4R)-1-acetyl-4-fluoropyrrolidin-2-yl]methyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[(5-chlorothiophen-3-yl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159947026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159947026 — identifiers, structure, computed properties (public domain)
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