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

C38H45ClN8O4 — CID 135146540

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

4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 135146540) has the molecular formula C38H45ClN8O4 and a molecular weight of 713.28 g/mol. Its IUPAC name is 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 135146540
• Molecular Formula: C38H45ClN8O4
• Molecular Weight: 713.28 g/mol
• Exact Mass: 712.33
• IUPAC Name: 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1c(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
• InChI: InChI=1S/C38H45ClN8O4/c1-22-25(26-8-6-10-28(33(26)39)43-37(49)35-40-29-20-44(2)17-15-31(29)45(35)3)7-5-9-27(22)42-36(48)34-41-30-21-47(18-16-32(30)46(34)4)19-23-11-13-24(14-12-23)38(50)51/h5-10,23-24H,11-21H2,1-4H3,(H,42,48)(H,43,49)(H,50,51)
• InChIKey: QYAAVDFEKFRQBF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 137.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.28
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 135146540) is 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is Cc1c(NC(=O)c2nc3c(n2C)CCN(CC2CCC(C(=O)O)CC2)C3)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.

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

The InChIKey is QYAAVDFEKFRQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN8O4/c1-22-25(26-8-6-10-28(33(26)39)43-37(49)35-40-29-20-44(2)17-15-31(29)45(35)3)7-5-9-27(22)42-36(48)34-41-30-21-47(18-16-32(30)46(34)4)19-23-11-13-24(14-12-23)38(50)51/h5-10,23-24H,11-21H2,1-4H3,(H,42,48)(H,43,49)(H,50,51).

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

4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 713.28 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135146540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).