4-(4-{3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy}-3,5-difluorophenyl)benzonitrile

• ChemBase ID: 125561
• Molecular Formular: C22H25F2N3O
• Molecular Mass: 385.4502064
• Monoisotopic Mass: 385.19656888
• SMILES: CN(C)C1CCN(CCCOc2c(F)cc(cc2F)c2ccc(cc2)C#N)C1
• Canonical SMILES: N#Cc1ccc(cc1)c1cc(F)c(c(c1)F)OCCCN1CCC(C1)N(C)C
• InChI: InChI=1S/C22H25F2N3O/c1-26(2)19-8-10-27(15-19)9-3-11-28-22-20(23)12-18(13-21(22)24)17-6-4-16(14-25)5-7-17/h4-7,12-13,19H,3,8-11,15H2,1-2H3
• InChIKey: DJXFZKXYKKBTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy}-3,5-difluorophenyl)benzonitrile
• IUPAC Traditional name: 4-(4-{3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy}-3,5-difluorophenyl)benzonitrile
• Synonyms: A-423,579

Database IDs

• CAS Number: 461045-17-0
• PubChem SID: 162219911
• PubChem CID: 11349657; 22994515
• CHEMBL: 498228
• Chemspider ID: 9524593
• Wikipedia Title: A-423,579

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.068332545
• LogD (pH = 7.4): 1.4710171
• Log P: 3.6497507
• Molar Refractivity: 107.282 cm^3
• Polarizability: 41.97443 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true