5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

• ChemBase ID: 5565
• Molecular Formular: C16H9FN4O
• Molecular Mass: 292.2672632
• Monoisotopic Mass: 292.07603915
• SMILES: c12c(Oc3cc(cc(c3)C#N)C#N)c(ccc1[nH]nc2C)F
• Canonical SMILES: N#Cc1cc(cc(c1)C#N)Oc1c(F)ccc2c1c(C)n[nH]2
• InChI: InChI=1S/C16H9FN4O/c1-9-15-14(21-20-9)3-2-13(17)16(15)22-12-5-10(7-18)4-11(6-12)8-19/h2-6H,1H3,(H,20,21)
• InChIKey: JYAHFMKZJRVTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
• IUPAC Traditional name: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile
• Synonyms: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile

Database IDs

• PubChem SID: 160968993; 99444406
• PubChem CID: 25218427

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.78251
• LogD (pH = 7.4): 2.7828548
• Log P: 2.7828593
• Molar Refractivity: 78.565 cm^3
• Polarizability: 30.043722 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -4.27
• Solubility (Water): 1.58e-02 g/l

DETAILS

DrugBank - DB07935

Drug information: experimental