4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide

• ChemBase ID: 312773
• Molecular Formular: C21H15F4N5O2S
• Molecular Mass: 477.4347128
• Monoisotopic Mass: 477.08825863
• SMILES: S=C1N(C(=O)C2(N1c1ccc(c(c1)F)C(=O)NC)CCC2)c1cnc(c(c1)C(F)(F)F)C#N
• Canonical SMILES: CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)C21CCC2)c1cnc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C21H15F4N5O2S/c1-27-17(31)13-4-3-11(8-15(13)22)30-19(33)29(18(32)20(30)5-2-6-20)12-7-14(21(23,24)25)16(9-26)28-10-12/h3-4,7-8,10H,2,5-6H2,1H3,(H,27,31)
• InChIKey: HJBWBFZLDZWPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide
• IUPAC Traditional name: 4-{7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl}-2-fluoro-N-methylbenzamide
• Synonyms: ARN-509

Database IDs

• CAS Number: 956104-40-8

CALCULATED PROPERTIES

• Acid pKa: 13.053725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.460339
• LogD (pH = 7.4): 3.4603386
• Log P: 3.4603393
• Molar Refractivity: 113.5955 cm^3
• Polarizability: 41.83079 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Salt Data: Free Base