3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile

• ChemBase ID: 6059
• Molecular Formular: C19H10BrClFN5O
• Molecular Mass: 458.6710032
• Monoisotopic Mass: 456.97412787
• SMILES: N#Cc1cc(Cl)cc(c1)Oc1c(Br)ccc(c1F)Cc1n[nH]c2nnccc12
• Canonical SMILES: N#Cc1cc(cc(c1)Cl)Oc1c(Br)ccc(c1F)Cc1n[nH]c2c1ccnn2
• InChI: InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
• InChIKey: OHQMEDBYNUAVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile
• IUPAC Traditional name: 3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile
• Synonyms: 3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile

Database IDs

• PubChem SID: 160969484; 99444917
• PubChem CID: 25058137

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.212132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.303804
• LogD (pH = 7.4): 4.3032656
• Log P: 4.30392
• Molar Refractivity: 107.6519 cm^3
• Polarizability: 40.163364 Å^3
• Polar Surface Area: 87.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.37
• LOG S: -5.07
• Solubility (Water): 3.90e-03 g/l

DETAILS

DrugBank - DB08446

Drug information: experimental