4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

C41H48ClN9O4 — CID 135146732

About 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid

4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 135146732) has the molecular formula C41H48ClN9O4 and a molecular weight of 766.35 g/mol. Its IUPAC name is 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135146732
• Molecular Formula: C41H48ClN9O4
• Molecular Weight: 766.35 g/mol
• Exact Mass: 765.35
• IUPAC Name: 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: CC(C)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4C#N)c3Cl)n2C)C1
• InChI: InChI=1S/C41H48ClN9O4/c1-24(2)51-20-17-35-33(23-51)45-38(49(35)4)40(53)47-31-10-6-8-28(36(31)42)27-7-5-9-30(29(27)21-43)46-39(52)37-44-32-22-50(19-16-34(32)48(37)3)18-15-25-11-13-26(14-12-25)41(54)55/h5-10,24-26H,11-20,22-23H2,1-4H3,(H,46,52)(H,47,53)(H,54,55)
• InChIKey: YHCIIMVYIOYAES-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 161.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.35
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid (CID 135146732) is 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is CC(C)N1CCc2c(nc(C(=O)Nc3cccc(-c4cccc(NC(=O)c5nc6c(n5C)CCN(CCC5CCC(C(=O)O)CC5)C6)c4C#N)c3Cl)n2C)C1.

What is the InChIKey of 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is YHCIIMVYIOYAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN9O4/c1-24(2)51-20-17-35-33(23-51)45-38(49(35)4)40(53)47-31-10-6-8-28(36(31)42)27-7-5-9-30(29(27)21-43)46-39(52)37-44-32-22-50(19-16-34(32)48(37)3)18-15-25-11-13-26(14-12-25)41(54)55/h5-10,24-26H,11-20,22-23H2,1-4H3,(H,46,52)(H,47,53)(H,54,55).

What are the key properties of 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid?

4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 766.35 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[3-[2-chloro-3-[(1-methyl-5-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-cyanophenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135146732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).