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

C31H29ClF2N6O4 — CID 156807465

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

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide (PubChem CID 156807465) has the molecular formula C31H29ClF2N6O4 and a molecular weight of 623.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 156807465
• Molecular Formula: C31H29ClF2N6O4
• Molecular Weight: 623.06 g/mol
• Exact Mass: 622.19
• IUPAC Name: 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCc5ccncc5)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C31H29ClF2N6O4/c1-39-24(22-5-6-25(44-2)27(34)26(22)33)17-36-28(39)30(42)38-20-3-4-21(23(32)15-20)31(43)40-13-9-19(10-14-40)29(41)37-16-18-7-11-35-12-8-18/h3-8,11-12,15,17,19H,9-10,13-14,16H2,1-2H3,(H,37,41)(H,38,42)
• InChIKey: OFNKSBXITZKLTG-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.06
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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-(pyridin-4-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide (CID 156807465) is 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-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-(pyridin-4-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCc5ccncc5)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-(pyridin-4-ylmethyl)piperidine-4-carboxamide?

The InChIKey is OFNKSBXITZKLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF2N6O4/c1-39-24(22-5-6-25(44-2)27(34)26(22)33)17-36-28(39)30(42)38-20-3-4-21(23(32)15-20)31(43)40-13-9-19(10-14-40)29(41)37-16-18-7-11-35-12-8-18/h3-8,11-12,15,17,19H,9-10,13-14,16H2,1-2H3,(H,37,41)(H,38,42).

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

1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide has a molecular weight of 623.06 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 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-(pyridin-4-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 156807465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).