N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

C30H30F2N4O2 — CID 167525309

About N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide

N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (PubChem CID 167525309) has the molecular formula C30H30F2N4O2 and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• PubChem CID: 167525309
• Molecular Formula: C30H30F2N4O2
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide
• SMILES: CNc1cc(-c2c(C)cccc2C)cc(-c2nc(C)c(C(=O)Nc3cccc(C(F)(F)C4CC4)c3)n2O)c1
• InChI: InChI=1S/C30H30F2N4O2/c1-17-7-5-8-18(2)26(17)20-13-21(15-25(14-20)33-4)28-34-19(3)27(36(28)38)29(37)35-24-10-6-9-23(16-24)30(31,32)22-11-12-22/h5-10,13-16,22,33,38H,11-12H2,1-4H3,(H,35,37)
• InChIKey: NRZIZMWWOPLOFC-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The IUPAC name of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide (CID 167525309) is N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The canonical SMILES for N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is CNc1cc(-c2c(C)cccc2C)cc(-c2nc(C)c(C(=O)Nc3cccc(C(F)(F)C4CC4)c3)n2O)c1.

What is the InChIKey of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

The InChIKey is NRZIZMWWOPLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O2/c1-17-7-5-8-18(2)26(17)20-13-21(15-25(14-20)33-4)28-34-19(3)27(36(28)38)29(37)35-24-10-6-9-23(16-24)30(31,32)22-11-12-22/h5-10,13-16,22,33,38H,11-12H2,1-4H3,(H,35,37).

What are the key properties of N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide?

N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[cyclopropyl(difluoro)methyl]phenyl]-2-[3-(2,6-dimethylphenyl)-5-(methylamino)phenyl]-3-hydroxy-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 167525309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).