[(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine

• ChemBase ID: 1899
• Molecular Formular: C22H23BrFN3O
• Molecular Mass: 444.3399232
• Monoisotopic Mass: 443.10085259
• SMILES: C=CCN(C/C=C/COc1cc2n(nc(c2cc1F)c1ccc(cc1)Br)C)C
• Canonical SMILES: C=CCN(C/C=C/COc1cc2n(C)nc(c2cc1F)c1ccc(cc1)Br)C
• InChI: InChI=1S/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+
• InChIKey: YDWPQZUWZDRRSE-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine
• IUPAC Traditional name: C22H23BrFN3O
• Synonyms: (2e)-N-Allyl-4-{[3-(4-Bromophenyl)-5-Fluoro-1-Methyl-1h-Indazol-6-Yl]Oxy}-N-Methyl-2-Buten-1-Amine

Database IDs

• PubChem SID: 46509024; 160965354
• PubChem CID: 445990

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.560206
• LogD (pH = 7.4): 4.300052
• Log P: 5.4839525
• Molar Refractivity: 127.8561 cm^3
• Polarizability: 46.096428 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.35
• LOG S: -5.27
• Solubility (Water): 2.41e-03 g/l

DETAILS

DrugBank - DB02139

Drug information: experimental