1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide

C29H31ClF2N6O4 — CID 156807709

About 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide (PubChem CID 156807709) has the molecular formula C29H31ClF2N6O4 and a molecular weight of 601.05 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide
• PubChem CID: 156807709
• Molecular Formula: C29H31ClF2N6O4
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.21
• IUPAC Name: 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H31ClF2N6O4/c1-37-22(20-5-6-23(42-2)25(32)24(20)31)15-34-26(37)28(40)35-17-3-4-19(21(30)13-17)29(41)38-11-8-16(9-12-38)27(39)36-18-7-10-33-14-18/h3-6,13,15-16,18,33H,7-12,14H2,1-2H3,(H,35,40)(H,36,39)
• InChIKey: CAJLUDQLEQEVOW-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide (CID 156807709) is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NC5CCNC5)CC4)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide?

The InChIKey is CAJLUDQLEQEVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O4/c1-37-22(20-5-6-23(42-2)25(32)24(20)31)15-34-26(37)28(40)35-17-3-4-19(21(30)13-17)29(41)38-11-8-16(9-12-38)27(39)36-18-7-10-33-14-18/h3-6,13,15-16,18,33H,7-12,14H2,1-2H3,(H,35,40)(H,36,39).

What are the key properties of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide?

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide has a molecular weight of 601.05 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-pyrrolidin-3-ylpiperidine-4-carboxamide is sourced from PubChem (CID 156807709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).