N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 340372
• Molecular Formular: C12H10F3N3O
• Molecular Mass: 269.2225096
• Monoisotopic Mass: 269.07759662
• SMILES: C(NC(=O)c1[nH]ccc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1ccc[nH]1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C12H10F3N3O/c13-12(14,15)10(8-4-1-2-6-16-8)18-11(19)9-5-3-7-17-9/h1-7,10,17H,(H,18,19)
• InChIKey: BPZFVGZYJCKUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrrole-2-carboxamide
• Synonyms: N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.932696
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.794463
• LogD (pH = 7.4): 1.7915543
• Log P: 1.8027725
• Molar Refractivity: 61.7983 cm^3
• Polarizability: 22.641897 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.6
• LOG S: -3.87
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3