(2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

• ChemBase ID: 312735
• Molecular Formular: C17H14BrN3O
• Molecular Mass: 356.21656
• Monoisotopic Mass: 355.03202408
• SMILES: C(=O)(/C(=C/c1cccc(n1)Br)/C#N)N[C@@H](C)c1ccccc1
• Canonical SMILES: N#C/C(=C\c1cccc(n1)Br)/C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
• InChIKey: VFUAJMPDXIRPKO-LQELWAHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• IUPAC Traditional name: (2E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• Synonyms: WP1066

Database IDs

• CAS Number: 857064-38-1

CALCULATED PROPERTIES

• Acid pKa: 7.386958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.49103
• LogD (pH = 7.4): 3.2366433
• Log P: 3.4959898
• Molar Refractivity: 89.7248 cm^3
• Polarizability: 33.740074 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: JAK

Product Information

• Salt Data: Free Base