2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol

• ChemBase ID: 6221
• Molecular Formular: C19H16F3N3O3S
• Molecular Mass: 423.4088496
• Monoisotopic Mass: 423.08644705
• SMILES: c1ccccc1c1cnc2CN(CCn12)C(=O)c1sc(cc1)C(C(F)(F)F)(O)O
• Canonical SMILES: O=C(c1ccc(s1)C(C(F)(F)F)(O)O)N1CCn2c(C1)ncc2c1ccccc1
• InChI: InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
• InChIKey: OFBFUNBBOQCNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol
• IUPAC Traditional name: 2,2,2-trifluoro-1-(5-{3-phenyl-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carbonyl}thiophen-2-yl)ethane-1,1-diol
• Synonyms: 2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL

Database IDs

• PubChem SID: 160969646; 99445084
• PubChem CID: 24836810

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.109674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3098998
• LogD (pH = 7.4): 2.1824274
• Log P: 2.4854984
• Molar Refractivity: 99.8431 cm^3
• Polarizability: 38.225872 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -3.56
• Solubility (Water): 1.16e-01 g/l

DETAILS

DrugBank - DB08613

Drug information: experimental