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

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminopyrazines. These are organic compounds containing an amino group attached to a pyrazine ring.

Aminopyrazines

Organic compounds

Organoheterocyclic compounds

Diazines

Pyrazines

Calculated Property

kind Value Source
logP 0.83 ALOGPS
logS -5.6 ALOGPS
Water Solubility 1.23e-03 g/l ALOGPS
logP 1.26 ChemAxon
IUPAC Name 2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxo-3,4-dihydropyrazin-1-ium ChemAxon
Traditional IUPAC Name 2-{[2,2-difluoro-2-(pyridin-1-ium-2-yl)ethyl]amino}-4-({[(3-fluoro-4-methylpyridin-2-yl)methyl]carbamoyl}methyl)-5-methyl-3-oxopyrazin-1-ium ChemAxon
Molecular Weight 448.4415 ChemAxon
Monoisotopic Weight 448.183458625 ChemAxon
SMILES CC1=C[NH+]=C(NCC(F)(F)C2=[NH+]C=CC=C2)C(=O)N1CC(=O)NCC1=C(F)C(C)=CC=N1 ChemAxon
Molecular Formula C21H23F3N6O2 ChemAxon
InChI InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2 ChemAxon
InChIKey InChIKey=WOYBPRBUPLYTPY-UHFFFAOYSA-P ChemAxon
Polar Surface Area (PSA) 102.44 ChemAxon
Refractivity 122.42 ChemAxon
Polarizability 42.8 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 11.75 ChemAxon
pKa (strongest basic) 3.27 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