1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid

C35H37Cl2FN6O4 — CID 175796508

About 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid

1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid (PubChem CID 175796508) has the molecular formula C35H37Cl2FN6O4 and a molecular weight of 695.62 g/mol. Its IUPAC name is 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 175796508
• Molecular Formula: C35H37Cl2FN6O4
• Molecular Weight: 695.62 g/mol
• Exact Mass: 694.22
• IUPAC Name: 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid
• SMILES: CCOc1cc(Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)c(Cl)c(F)c1CNC1(C(=O)O)CC1
• InChI: InChI=1S/C35H37Cl2FN6O4/c1-5-48-28-16-25(30(37)31(38)22(28)17-39-35(13-14-35)34(46)47)40-23-10-6-8-20(19(23)2)21-9-7-11-24(29(21)36)42-33(45)32-41-26-18-43(3)15-12-27(26)44(32)4/h6-11,16,39-40H,5,12-15,17-18H2,1-4H3,(H,42,45)(H,46,47)
• InChIKey: MBWYXCVRSJZRAG-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 120.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid (CID 175796508) is 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid is CCOc1cc(Nc2cccc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(C)C5)c3Cl)c2C)c(Cl)c(F)c1CNC1(C(=O)O)CC1.

What is the InChIKey of 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid?

The InChIKey is MBWYXCVRSJZRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2FN6O4/c1-5-48-28-16-25(30(37)31(38)22(28)17-39-35(13-14-35)34(46)47)40-23-10-6-8-20(19(23)2)21-9-7-11-24(29(21)36)42-33(45)32-41-26-18-43(3)15-12-27(26)44(32)4/h6-11,16,39-40H,5,12-15,17-18H2,1-4H3,(H,42,45)(H,46,47).

What are the key properties of 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid?

1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid has a molecular weight of 695.62 g/mol, XLogP of 6.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-4-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylanilino]-6-ethoxy-2-fluorophenyl]methylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175796508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).