(1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl}-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227658
• Molecular Formular: C25H28F3N7O3
• Molecular Mass: 531.5301296
• Monoisotopic Mass: 531.22057245
• SMILES: c1(n2c(nn1)CN(Cc1n(c(cc(=O)c1O)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)C)CC2)C(F)(F)F
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCn2c(C1)nnc2C(F)(F)F)C
• InChI: InChI=1S/C25H28F3N7O3/c1-31-17(12-33-9-15-7-16(11-33)18-3-2-4-22(37)35(18)10-15)8-20(36)23(38)19(31)13-32-5-6-34-21(14-32)29-30-24(34)25(26,27)28/h2-4,8,15-16,38H,5-7,9-14H2,1H3
• InChIKey: KWMICOCFBPSRPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl}-1,4-dihydropyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(5-hydroxy-1-methyl-4-oxo-6-{[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl}pyridin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283568
• PubChem CID: 71754783

CALCULATED PROPERTIES

• Acid pKa: 10.71736
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.310597
• LogD (pH = 7.4): -0.55692464
• Log P: 0.07708104
• Molar Refractivity: 140.7818 cm^3
• Polarizability: 49.374935 Å^3
• Polar Surface Area: 98.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds