HCVP-IN-1

Category	HCV Protease
CAS	877225-09-7
Description	HCVP-IN-1 is an inhibitor of hepatitis C viral polymerase (HCVP).

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Synonyms	Pf-868554; 2-[4-(2-{(2R)-2-Cyclopentyl-5-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl}ethyl)-2-fluorophenyl]-2-methylpropanenitrile; Benzeneacetonitrile, 4-[2-[(2R)-2-cyclopentyl-5-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-3,6-dihydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-2-fluoro-α,α-dimethyl-; (R)-2-(4-(2-(2-cyclopentyl-5-((5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl)-4-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-2-fluorophenyl)-2-methylpropanenitrile
IUPAC Name	2-[4-[2-[(2R)-2-cyclopentyl-5-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-6-oxo-3H-pyran-2-yl]ethyl]-2-fluorophenyl]-2-methylpropanenitrile
Molecular Weight	531.62
Molecular Formula	C30H34FN5O3
Canonical SMILES	CC1=CC(=NC2=NC(=NN12)CC3=C(CC(OC3=O)(CCC4=CC(=C(C=C4)C(C)(C)C#N)F)C5CCCC5)O)C
InChI	InChI=1S/C30H34FN5O3/c1-18-13-19(2)36-28(33-18)34-26(35-36)15-22-25(37)16-30(39-27(22)38,21-7-5-6-8-21)12-11-20-9-10-23(24(31)14-20)29(3,4)17-32/h9-10,13-14,21,37H,5-8,11-12,15-16H2,1-4H3/t30-/m1/s1
InChIKey	XPRDGKCNHYYXEJ-SSEXGKCCSA-N
Purity	95%
Density	1.3±0.1 g/cm3
Solubility	10 mM in DMSO
Appearance	Solid powder
Storage	Store at -20°C
Complexity	1000
Exact Mass	531.26456813
PSA	113.40000
Target	HCV Protease
XLogP3-AA	5.7