N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

C25H25ClF2N6O6 — CID 156807694

About N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid

N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (PubChem CID 156807694) has the molecular formula C25H25ClF2N6O6 and a molecular weight of 578.96 g/mol. Its IUPAC name is N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• PubChem CID: 156807694
• Molecular Formula: C25H25ClF2N6O6
• Molecular Weight: 578.96 g/mol
• Exact Mass: 578.15
• IUPAC Name: N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CC(NC(=O)CN)C4)c(Cl)c3)n2C)c(F)c1F.O=CO
• InChI: InChI=1S/C24H23ClF2N6O4.CH2O2/c1-32-17(15-5-6-18(37-2)21(27)20(15)26)9-29-22(32)23(35)31-12-3-4-14(16(25)7-12)24(36)33-10-13(11-33)30-19(34)8-28;2-1-3/h3-7,9,13H,8,10-11,28H2,1-2H3,(H,30,34)(H,31,35);1H,(H,2,3)
• InChIKey: VZYWSSSENLHOBH-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 168.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.96
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The IUPAC name of N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid (CID 156807694) is N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid.

What is the SMILES notation for N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The canonical SMILES for N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CC(NC(=O)CN)C4)c(Cl)c3)n2C)c(F)c1F.O=CO.

What is the InChIKey of N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

The InChIKey is VZYWSSSENLHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O4.CH2O2/c1-32-17(15-5-6-18(37-2)21(27)20(15)26)9-29-22(32)23(35)31-12-3-4-14(16(25)7-12)24(36)33-10-13(11-33)30-19(34)8-28;2-1-3/h3-7,9,13H,8,10-11,28H2,1-2H3,(H,30,34)(H,31,35);1H,(H,2,3).

What are the key properties of N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid?

N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid has a molecular weight of 578.96 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(2-aminoacetyl)amino]azetidine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide;formic acid is sourced from PubChem (CID 156807694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).