3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile

• ChemBase ID: 6071
• Molecular Formular: C20H12Cl2N4O2
• Molecular Mass: 411.24088
• Monoisotopic Mass: 410.033731
• SMILES: Clc1c(Oc2cc(C#N)cc(c2)Cl)cc(cc1)OCc1n[nH]c2ncccc12
• Canonical SMILES: N#Cc1cc(cc(c1)Cl)Oc1cc(ccc1Cl)OCc1n[nH]c2c1cccn2
• InChI: InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)
• InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile
• IUPAC Traditional name: 3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile
• Synonyms: 3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

Database IDs

• PubChem SID: 99444930; 160969496
• PubChem CID: 16045340

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.657939
• LogD (pH = 7.4): 4.6586013
• Log P: 4.658844
• Molar Refractivity: 105.9944 cm^3
• Polarizability: 41.12519 Å^3
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.17
• LOG S: -4.89
• Solubility (Water): 5.27e-03 g/l

DETAILS

DrugBank - DB08459

Drug information: experimental