2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride

C37H36Cl2N4O4 — CID 69472347

About 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride

2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride (PubChem CID 69472347) has the molecular formula C37H36Cl2N4O4 and a molecular weight of 671.63 g/mol. Its IUPAC name is 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
• PubChem CID: 69472347
• Molecular Formula: C37H36Cl2N4O4
• Molecular Weight: 671.63 g/mol
• Exact Mass: 670.21
• IUPAC Name: 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cnc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCC4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
• InChI: InChI=1S/C37H35ClN4O4.ClH/c38-29-13-8-24(9-14-29)32-17-12-26(36(43)41-18-4-5-19-41)20-28(32)23-46-31-15-10-25(11-16-31)34-40-33-21-27(37(44)45)22-39-35(33)42(34)30-6-2-1-3-7-30;/h8-17,20-22,30H,1-7,18-19,23H2,(H,44,45);1H
• InChIKey: HQODCFIIIBAYKE-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.63
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

The IUPAC name of 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride (CID 69472347) is 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride is Cl.O=C(O)c1cnc2c(c1)nc(-c1ccc(OCc3cc(C(=O)N4CCCC4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.

What is the InChIKey of 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

The InChIKey is HQODCFIIIBAYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN4O4.ClH/c38-29-13-8-24(9-14-29)32-17-12-26(36(43)41-18-4-5-19-41)20-28(32)23-46-31-15-10-25(11-16-31)34-40-33-21-27(37(44)45)22-39-35(33)42(34)30-6-2-1-3-7-30;/h8-17,20-22,30H,1-7,18-19,23H2,(H,44,45);1H.

What are the key properties of 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride?

2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride has a molecular weight of 671.63 g/mol, XLogP of 8.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]methoxy]phenyl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid;hydrochloride is sourced from PubChem (CID 69472347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).