N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 5757
• Molecular Formular: C16H13F3IN5O
• Molecular Mass: 475.2069996
• Monoisotopic Mass: 475.01169272
• SMILES: Fc1c(F)c(c(cc1)c1nnc(NCCN)o1)Nc1ccc(I)cc1F
• Canonical SMILES: NCCNc1nnc(o1)c1ccc(c(c1Nc1ccc(cc1F)I)F)F
• InChI: InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
• InChIKey: FPDWDLAITHFTTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-(2-aminoethyl)-5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-amine
• Synonyms: N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

Database IDs

• PubChem SID: 99444601; 160969184
• PubChem CID: 25023709

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.209495
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14097048
• LogD (pH = 7.4): 1.0106387
• Log P: 2.6995246
• Molar Refractivity: 112.2 cm^3
• Polarizability: 37.297173 Å^3
• Polar Surface Area: 89.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.81
• LOG S: -3.87
• Solubility (Water): 6.36e-02 g/l

DETAILS

DrugBank - DB08130

Drug information: experimental