N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

C28H32F2N6O4 — CID 168865219

About N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide

N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (PubChem CID 168865219) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• PubChem CID: 168865219
• Molecular Formula: C28H32F2N6O4
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• IUPAC Name: N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide
• SMILES: CCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)NC1CC(C(=O)NCCN)C1
• InChI: InChI=1S/C28H32F2N6O4/c1-4-15-11-17(5-6-19(15)27(38)35-18-12-16(13-18)26(37)32-10-9-31)34-28(39)25-33-14-21(36(25)2)20-7-8-22(40-3)24(30)23(20)29/h5-8,11,14,16,18H,4,9-10,12-13,31H2,1-3H3,(H,32,37)(H,34,39)(H,35,38)
• InChIKey: FUCKAILVFTVILA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 140.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide (CID 168865219) is N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3ccc(OC)c(F)c3F)n2C)ccc1C(=O)NC1CC(C(=O)NCCN)C1.

What is the InChIKey of N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

The InChIKey is FUCKAILVFTVILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-4-15-11-17(5-6-19(15)27(38)35-18-12-16(13-18)26(37)32-10-9-31)34-28(39)25-33-14-21(36(25)2)20-7-8-22(40-3)24(30)23(20)29/h5-8,11,14,16,18H,4,9-10,12-13,31H2,1-3H3,(H,32,37)(H,34,39)(H,35,38).

What are the key properties of N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide?

N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 2.77, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2-aminoethylcarbamoyl)cyclobutyl]carbamoyl]-3-ethylphenyl]-5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 168865219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).