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

C29H31ClF2N6O5 — CID 168865165

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

N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-4-hydroxypiperidine-4-carboxamide (PubChem CID 168865165) 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]-4-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]-4-hydroxypiperidine-4-carboxamide
• PubChem CID: 168865165
• 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]-4-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CC(NC(=O)C5(O)CCNCC5)C4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C29H31ClF2N6O5/c1-38-21(19-5-6-22(43-2)24(32)23(19)31)14-34-25(38)27(40)35-15-3-4-18(20(30)13-15)26(39)36-16-11-17(12-16)37-28(41)29(42)7-9-33-10-8-29/h3-6,13-14,16-17,33,42H,7-12H2,1-2H3,(H,35,40)(H,36,39)(H,37,41)
• InChIKey: MGYPGVOVSHIWDW-UHFFFAOYSA-N
• XLogP: 2.77
• 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	2.77
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]-4-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]-4-hydroxypiperidine-4-carboxamide (CID 168865165) is N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-4-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]-4-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]-4-hydroxypiperidine-4-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4CC(NC(=O)C5(O)CCNCC5)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]-4-hydroxypiperidine-4-carboxamide?

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

N-[3-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]cyclobutyl]-4-hydroxypiperidine-4-carboxamide has a molecular weight of 617.05 g/mol, XLogP of 2.77, 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]-4-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 168865165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).