N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide

• ChemBase ID: 5306
• Molecular Formular: C19H20F3N7O2
• Molecular Mass: 435.4030096
• Monoisotopic Mass: 435.16305758
• SMILES: C(=N)(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(F)(F)c1ccccn1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1CC(=O)NCCONC(=N)N)F)NCC(c1ccccn1)(F)F
• InChI: InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
• InChIKey: STHCHQXQLDMISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
• IUPAC Traditional name: N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
• Synonyms: N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

Database IDs

• PubChem SID: 160968735; 99444136
• PubChem CID: 9867609

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.280834
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.2873644
• LogD (pH = 7.4): -1.0246024
• Log P: 0.9360455
• Molar Refractivity: 127.5975 cm^3
• Polarizability: 39.123463 Å^3
• Polar Surface Area: 148.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -3.97
• Solubility (Water): 4.70e-02 g/l

DETAILS

DrugBank - DB07665

Drug information: experimental