1-(5-BROMO-PYRIDIN-2-YL)-3-[2-(6-FLUORO-2-HYDROXY-3-PROPIONYL-PHENYL)-CYCLOPROPYL]-UREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Acetophenones

Organic compounds

Benzenoids

Benzene and substituted derivatives

Acetophenones

Calculated Property

kind Value Source
logP 2.86 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.94e-02 g/l ALOGPS
logP 3.96 ChemAxon
IUPAC Name 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea ChemAxon
Traditional IUPAC Name 1-(5-bromopyridin-2-yl)-3-[(1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea ChemAxon
Molecular Weight 422.248 ChemAxon
Monoisotopic Weight 421.043732277 ChemAxon
SMILES [H][C@@]1(C[C@@]1([H])C1=C(F)C=CC(C(=O)CC)=C1O)NC(=O)NC1=NC=C(Br)C=C1 ChemAxon
Molecular Formula C18H17BrFN3O3 ChemAxon
InChI InChI=1S/C18H17BrFN3O3/c1-2-14(24)10-4-5-12(20)16(17(10)25)11-7-13(11)22-18(26)23-15-6-3-9(19)8-21-15/h3-6,8,11,13,25H,2,7H2,1H3,(H2,21,22,23,26)/t11-,13+/m1/s1 ChemAxon
InChIKey InChIKey=VRAJWAGCJIXJHQ-YPMHNXCESA-N ChemAxon
Polar Surface Area (PSA) 91.32 ChemAxon
Refractivity 99.28 ChemAxon
Polarizability 37 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 8.94 ChemAxon
pKa (strongest basic) 2.13 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 0 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1