2-(3-CHLORO-6-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-YL)ETHYL]AMINO}-1-OXIDOPYRIDIN-2-YL)-N-[1-(3-CHLOROPHENYL)ETHYL]ACETAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminopyridines and derivatives. These are organic heterocyclic compounds containing an amino group attached to a pyridine ring.

Aminopyridines and derivatives

Organic compounds

Organoheterocyclic compounds

Pyridines and derivatives

Aminopyridines and derivatives

Calculated Property

kind Value Source
logP 4.3 ALOGPS
logS -6.2 ALOGPS
Water Solubility 3.30e-04 g/l ALOGPS
logP 3.45 ChemAxon
IUPAC Name 3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate ChemAxon
Traditional IUPAC Name 3-chloro-2-({[(1R)-1-(3-chlorophenyl)ethyl]carbamoyl}methyl)-6-{[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino}pyridin-1-ium-1-olate ChemAxon
Molecular Weight 497.322 ChemAxon
Monoisotopic Weight 496.08805235 ChemAxon
SMILES [H][C@](C)(NC(=O)CC1=[N+]([O-])C(NCC(F)(F)C2=[N+]([O-])C=CC=C2)=CC=C1Cl)C1=CC=CC(Cl)=C1 ChemAxon
Molecular Formula C22H20Cl2F2N4O3 ChemAxon
InChI InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,27H,12-13H2,1H3,(H,28,31)/t14-/m1/s1 ChemAxon
InChIKey InChIKey=ISTCYDGUBPNUDF-CQSZACIVSA-N ChemAxon
Polar Surface Area (PSA) 92.05 ChemAxon
Refractivity 124.18 ChemAxon
Polarizability 46.43 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 12.33 ChemAxon
pKa (strongest basic) -0.21 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Prothrombin : in Human