N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

• ChemBase ID: 5576
• Molecular Formular: C19H21ClF3N5O2
• Molecular Mass: 443.8505496
• Monoisotopic Mass: 443.13358728
• SMILES: C(=N)(N)NOCCNC(=O)Cc1c(c(ccc1Cl)NCC(c1ccccc1)(F)F)F
• Canonical SMILES: NC(=N)NOCCNC(=O)Cc1c(Cl)ccc(c1F)NCC(c1ccccc1)(F)F
• InChI: InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
• InChIKey: DZEJHPMTDNDECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
• IUPAC Traditional name: N-[2-(carbamimidamidooxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide
• Synonyms: N-[2-({[amino(imino)methyl]amino}oxy)ethyl]-2-{6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl}acetamide

Database IDs

• PubChem SID: 99444417; 160969004
• PubChem CID: 10114365

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.464815
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.29363692
• LogD (pH = 7.4): 0.5901945
• Log P: 2.7036164
• Molar Refractivity: 129.2096 cm^3
• Polarizability: 40.03497 Å^3
• Polar Surface Area: 112.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.9
• LOG S: -4.45
• Solubility (Water): 1.58e-02 g/l

DETAILS

DrugBank - DB07946

Drug information: experimental