4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C46H51Cl2FN6O5 — CID 166058524

About 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 166058524) has the molecular formula C46H51Cl2FN6O5 and a molecular weight of 857.86 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 166058524
• Molecular Formula: C46H51Cl2FN6O5
• Molecular Weight: 857.86 g/mol
• Exact Mass: 856.33
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)ncc1CN1CCC2(CC(O)C2)C1
• InChI: InChI=1S/C46H51Cl2FN6O5/c1-53-37-9-16-54(17-14-44-10-12-46(26-44,13-11-44)43(58)59)25-36(37)51-41(53)42(57)52-34-8-4-7-32(40(34)48)31-6-3-5-28(39(31)47)19-33(49)35-20-38(60-2)29(23-50-35)24-55-18-15-45(27-55)21-30(56)22-45/h3-8,19-20,23,30,56H,9-18,21-22,24-27H2,1-2H3,(H,52,57)(H,58,59)/b33-19-
• InChIKey: MVSHKELXKJSXRO-APTWKGOFSA-N
• XLogP: 8.65
• TPSA: 133.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.86
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 166058524) is 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is COc1cc(/C(F)=C/c2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCC46CCC(C(=O)O)(CC4)C6)C5)c3Cl)c2Cl)ncc1CN1CCC2(CC(O)C2)C1.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is MVSHKELXKJSXRO-APTWKGOFSA-N. The full InChI is InChI=1S/C46H51Cl2FN6O5/c1-53-37-9-16-54(17-14-44-10-12-46(26-44,13-11-44)43(58)59)25-36(37)51-41(53)42(57)52-34-8-4-7-32(40(34)48)31-6-3-5-28(39(31)47)19-33(49)35-20-38(60-2)29(23-50-35)24-55-18-15-45(27-55)21-30(56)22-45/h3-8,19-20,23,30,56H,9-18,21-22,24-27H2,1-2H3,(H,52,57)(H,58,59)/b33-19-.

What are the key properties of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 857.86 g/mol, XLogP of 8.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[(2-hydroxy-6-azaspiro[3.4]octan-6-yl)methyl]-4-methoxy-2-pyridinyl]ethenyl]phenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 166058524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).