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

C29H31ClF2N6O5 — CID 175413968

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

N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide (PubChem CID 175413968) has the molecular formula C29H31ClF2N6O5 and a molecular weight of 617.05 g/mol. Its IUPAC name is N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide
• PubChem CID: 175413968
• Molecular Formula: C29H31ClF2N6O5
• Molecular Weight: 617.05 g/mol
• Exact Mass: 616.20
• IUPAC Name: N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CC(NC(=O)C5CCNCC5O)C4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H31ClF2N6O5/c1-38-21(18-5-6-23(43-2)25(32)24(18)31)12-34-26(38)29(42)35-14-3-4-17(20(30)11-14)27(40)36-15-9-16(10-15)37-28(41)19-7-8-33-13-22(19)39/h3-6,11-12,15-16,19,22,33,39H,7-10,13H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)
• InChIKey: DBWRMMQZOZEEDF-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 146.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.05
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide (CID 175413968) is N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide.

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

The canonical SMILES for N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CC(NC(=O)C5CCNCC5O)C4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is DBWRMMQZOZEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O5/c1-38-21(18-5-6-23(43-2)25(32)24(18)31)12-34-26(38)29(42)35-14-3-4-17(20(30)11-14)27(40)36-15-9-16(10-15)37-28(41)19-7-8-33-13-22(19)39/h3-6,11-12,15-16,19,22,33,39H,7-10,13H2,1-2H3,(H,35,42)(H,36,40)(H,37,41).

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

N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide has a molecular weight of 617.05 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-3-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 175413968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).