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

C29H31ClF2N6O4 — CID 156807441

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

N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide (PubChem CID 156807441) has the molecular formula C29H31ClF2N6O4 and a molecular weight of 601.05 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide
• PubChem CID: 156807441
• Molecular Formula: C29H31ClF2N6O4
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCC5CNC5)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)36-18-3-4-19(21(30)11-18)29(41)38-9-7-17(8-10-38)27(39)35-14-16-12-33-13-16/h3-6,11,15-17,33H,7-10,12-14H2,1-2H3,(H,35,39)(H,36,40)
• InChIKey: SWFFQSLJUDUGLI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide (CID 156807441) is N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCC(C(=O)NCC5CNC5)CC4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is SWFFQSLJUDUGLI-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)36-18-3-4-19(21(30)11-18)29(41)38-9-7-17(8-10-38)27(39)35-14-16-12-33-13-16/h3-6,11,15-17,33H,7-10,12-14H2,1-2H3,(H,35,39)(H,36,40).

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

N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide has a molecular weight of 601.05 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-ylmethyl)-1-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 156807441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).