6-amino-4-(4-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 233876
• Molecular Formular: C13H10FN3O
• Molecular Mass: 243.2364032
• Monoisotopic Mass: 243.08079018
• SMILES: c1(c(=O)n(c(cc1c1ccc(cc1)F)N)C)C#N
• Canonical SMILES: N#Cc1c(cc(n(c1=O)C)N)c1ccc(cc1)F
• InChI: InChI=1S/C13H10FN3O/c1-17-12(16)6-10(11(7-15)13(17)18)8-2-4-9(14)5-3-8/h2-6H,16H2,1H3
• InChIKey: ABJREBLDBBCTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-(4-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-amino-4-(4-fluorophenyl)-1-methyl-2-oxopyridine-3-carbonitrile
• Synonyms: 6-amino-4-(4-fluorophenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD04635881
• PubChem SID: 164289786
• PubChem CID: 2452227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1879022
• LogD (pH = 7.4): 1.2095151
• Log P: 1.2097977
• Molar Refractivity: 75.525 cm^3
• Polarizability: 23.95219 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.063

Product Information

• Purity: 95%