({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid

• ChemBase ID: 2377
• Molecular Formular: C29H23F6N3O6P2
• Molecular Mass: 685.4473612
• Monoisotopic Mass: 685.09662805
• SMILES: OP(=O)(O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(n2nnc3c2cccc3)c2ccc(F)c(F)c2)cc1
• Canonical SMILES: Fc1ccc(cc1F)C(n1nnc2c1cccc2)(Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
• InChI: InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
• InChIKey: BTAGTGWPDROBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid
• IUPAC Traditional name: {4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid
• Synonyms: {[2-(1h-1,2,3-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)Propane-1,3-Diyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

Database IDs

• PubChem SID: 46507391; 160965828
• PubChem CID: 448024

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.325812
• Log P: 5.118176
• Molar Refractivity: 166.0583 cm^3
• Polarizability: 58.55443 Å^3
• Polar Surface Area: 145.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: -0.0068883393
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.2101789

ALOGPS 2.1

• Log P: 3.64
• LOG S: -4.53
• Solubility (Water): 2.02e-02 g/l

DETAILS

DrugBank - DB02651

Drug information: experimental