2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Phenylmethylamines

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenylmethylamines

Calculated Property

kind Value Source
logP 2.92 ALOGPS
logS -5.2 ALOGPS
Water Solubility 3.14e-03 g/l ALOGPS
logP 1.14 ChemAxon
IUPAC Name 2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate ChemAxon
Traditional IUPAC Name 2-(2-{[5-chloro-4-({[(2-fluorophenyl)methyl]carbamoyl}methyl)-3-oxopyrazin-2-yl]amino}-1,1-difluoroethyl)pyridin-1-ium-1-olate ChemAxon
Molecular Weight 467.829 ChemAxon
Monoisotopic Weight 467.097201757 ChemAxon
SMILES [O-][N+]1=CC=CC=C1C(F)(F)CNC1=NC=C(Cl)N(CC(=O)NCC2=C(F)C=CC=C2)C1=O ChemAxon
Molecular Formula C20H17ClF3N5O3 ChemAxon
InChI InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27) ChemAxon
InChIKey InChIKey=ZIGSBBKEPNQXRG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 99.26 ChemAxon
Refractivity 120.28 ChemAxon
Polarizability 41.34 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 12.46 ChemAxon
pKa (strongest basic) 2.02 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Prothrombin : in Human