N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C25H25ClF2N6O4 — CID 156807902

About N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 156807902) has the molecular formula C25H25ClF2N6O4 and a molecular weight of 546.96 g/mol. Its IUPAC name is N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 156807902
• Molecular Formula: C25H25ClF2N6O4
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.16
• IUPAC Name: N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CN)CC4)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C25H25ClF2N6O4/c1-32-18(16-5-6-19(38-2)22(28)21(16)27)13-30-23(32)24(36)31-14-3-4-15(17(26)11-14)25(37)34-9-7-33(8-10-34)20(35)12-29/h3-6,11,13H,7-10,12,29H2,1-2H3,(H,31,36)
• InChIKey: ONKYYMPJWUITQA-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.96
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 156807902) is N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)CN)CC4)c(Cl)c3)n2C)c(F)c1F.

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

The InChIKey is ONKYYMPJWUITQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N6O4/c1-32-18(16-5-6-19(38-2)22(28)21(16)27)13-30-23(32)24(36)31-14-3-4-15(17(26)11-14)25(37)34-9-7-33(8-10-34)20(35)12-29/h3-6,11,13H,7-10,12,29H2,1-2H3,(H,31,36).

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

N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 546.96 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-aminoacetyl)piperazine-1-carbonyl]-3-chlorophenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 156807902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).