(2E)-N-(2-amino-4-fluorophenyl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazol-4-yl}prop-2-enamide

• ChemBase ID: 313061
• Molecular Formular: C21H19FN4O
• Molecular Mass: 362.4001632
• Monoisotopic Mass: 362.15428947
• SMILES: c1(ccc(cc1N)F)NC(=O)/C=C/c1cnn(c1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1N)F)/C=C/c1cnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)/b7-4+,11-8+
• InChIKey: BLVQHYHDYFTPDV-VCABWLAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2-amino-4-fluorophenyl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-pyrazol-4-yl}prop-2-enamide
• IUPAC Traditional name: (2E)-N-(2-amino-4-fluorophenyl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]pyrazol-4-yl}prop-2-enamide
• Synonyms: RGFP966

Database IDs

• CAS Number: 1396841-57-8

CALCULATED PROPERTIES

• Acid pKa: 14.658182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6461434
• LogD (pH = 7.4): 3.6464095
• Log P: 3.646413
• Molar Refractivity: 120.0886 cm^3
• Polarizability: 39.023705 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HDAC

Product Information

• Salt Data: Free Base