4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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

C43H49Cl2FN6O5 — CID 166058570

About 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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-2-methylpropyl)amino]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 166058570) has the molecular formula C43H49Cl2FN6O5 and a molecular weight of 819.81 g/mol. Its IUPAC name is 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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-2-methylpropyl)amino]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: 166058570
• Molecular Formula: C43H49Cl2FN6O5
• Molecular Weight: 819.81 g/mol
• Exact Mass: 818.31
• IUPAC Name: 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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)ncc1CNCC(C)(C)O
• InChI: InChI=1S/C43H49Cl2FN6O5/c1-41(2,56)25-47-21-27-22-48-32(20-35(27)57-4)30(46)19-26-7-5-8-28(36(26)44)29-9-6-10-31(37(29)45)50-39(53)38-49-33-23-52(17-11-34(33)51(38)3)18-16-42-12-14-43(24-42,15-13-42)40(54)55/h5-10,19-20,22,47,56H,11-18,21,23-25H2,1-4H3,(H,50,53)(H,54,55)/b30-19-
• InChIKey: SMDAGDVYQWKQII-FSGOGVSDSA-N
• XLogP: 8.16
• TPSA: 141.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.81
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
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-2-methylpropyl)amino]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-2-methylpropyl)amino]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 166058570) is 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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-2-methylpropyl)amino]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-2-methylpropyl)amino]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)ncc1CNCC(C)(C)O.

What is the InChIKey of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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 SMDAGDVYQWKQII-FSGOGVSDSA-N. The full InChI is InChI=1S/C43H49Cl2FN6O5/c1-41(2,56)25-47-21-27-22-48-32(20-35(27)57-4)30(46)19-26-7-5-8-28(36(26)44)29-9-6-10-31(37(29)45)50-39(53)38-49-33-23-52(17-11-34(33)51(38)3)18-16-42-12-14-43(24-42,15-13-42)40(54)55/h5-10,19-20,22,47,56H,11-18,21,23-25H2,1-4H3,(H,50,53)(H,54,55)/b30-19-.

What are the key properties of 4-[2-[2-[[2-chloro-3-[2-chloro-3-[(Z)-2-fluoro-2-[5-[[(2-hydroxy-2-methylpropyl)amino]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-2-methylpropyl)amino]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 819.81 g/mol, XLogP of 8.16, 14 rotatable bonds, 4 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-2-methylpropyl)amino]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 166058570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).