2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C61H47F4N7O8 — CID 156731243

IUPAC2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccnc3OCc3ccc(-c4cnc(OCc5ccc(C#N)cc5F)c(-c5cc(F)c(Cc6nc7ccc(C(=O)O)cc7n6CCOC)c(F)c5)c4)cc3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C61H47F4N7O8/c1-77-20-18-71-54-27-40(60(73)74)13-15-52(54)69-56(71)29-39-12-11-38(24-49(39)63)45-4-3-17-67-58(45)79-33-35-5-8-37(9-6-35)44-23-46(59(68-32-44)80-34-42-10-7-36(31-66)22-48(42)62)43-25-50(64)47(51(65)26-43)30-57-70-53-16-14-41(61(75)76)28-55(53)72(57)19-21-78-2/h3-17,22-28,32H,18-21,29-30,33-34H2,1-2H3,(H,73,74)(H,75,76)
InChIKeyGFPNMXANTULZJA-UHFFFAOYSA-N
MW1082.08 g/mol
LogP11.63
Rot. Bonds21

About 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731243) has the molecular formula C61H47F4N7O8 and a molecular weight of 1082.08 g/mol. Its IUPAC name is 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID156731243
Molecular FormulaC61H47F4N7O8
Molecular Weight1082.08 g/mol
Exact Mass1081.34
IUPAC Name2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2ccc(-c3cccnc3OCc3ccc(-c4cnc(OCc5ccc(C#N)cc5F)c(-c5cc(F)c(Cc6nc7ccc(C(=O)O)cc7n6CCOC)c(F)c5)c4)cc3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C61H47F4N7O8/c1-77-20-18-71-54-27-40(60(73)74)13-15-52(54)69-56(71)29-39-12-11-38(24-49(39)63)45-4-3-17-67-58(45)79-33-35-5-8-37(9-6-35)44-23-46(59(68-32-44)80-34-42-10-7-36(31-66)22-48(42)62)43-25-50(64)47(51(65)26-43)30-57-70-53-16-14-41(61(75)76)28-55(53)72(57)19-21-78-2/h3-17,22-28,32H,18-21,29-30,33-34H2,1-2H3,(H,73,74)(H,75,76)
InChIKeyGFPNMXANTULZJA-UHFFFAOYSA-N
XLogP11.63
TPSA196.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.08
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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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
2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
1-Cyclohexyl-2-[2-fluoro-4-(phenyl-pyridin-3-yl-methoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15949381
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
Naperiglipron
CID 155433819
1-Cyclohexyl-2-[4-(di-pyridin-3-yl-methoxy)-2-fluoro-phenyl]-1H-benzoimidazole-5-carboxylic acid
CID 15956785
US10208019, Example 10A-35
CID 134611026
US10208019, Example 10A-58
CID 134611036
US10208019, Example 5A-01
CID 134611046
US10208019, Example 10A-66
CID 134611055
US10208019, Example 10A-56
CID 134611056
US10208019, Example 11A-70
CID 134611057

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156731243) is 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2ccc(-c3cccnc3OCc3ccc(-c4cnc(OCc5ccc(C#N)cc5F)c(-c5cc(F)c(Cc6nc7ccc(C(=O)O)cc7n6CCOC)c(F)c5)c4)cc3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is GFPNMXANTULZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47F4N7O8/c1-77-20-18-71-54-27-40(60(73)74)13-15-52(54)69-56(71)29-39-12-11-38(24-49(39)63)45-4-3-17-67-58(45)79-33-35-5-8-37(9-6-35)44-23-46(59(68-32-44)80-34-42-10-7-36(31-66)22-48(42)62)43-25-50(64)47(51(65)26-43)30-57-70-53-16-14-41(61(75)76)28-55(53)72(57)19-21-78-2/h3-17,22-28,32H,18-21,29-30,33-34H2,1-2H3,(H,73,74)(H,75,76).
What are the key properties of 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1082.08 g/mol, XLogP of 11.63, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[4-[5-[4-[[6-carboxy-1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,5-difluorophenyl]-6-[(4-cyano-2-fluorophenyl)methoxy]-3-pyridinyl]phenyl]methoxy]-3-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).