[1-(4-Fluorobenzyl)Cyclobutyl]Methyl (1s)-1-[Oxo(1h-Pyrazol-5-Ylamino)Acetyl]Pentylcarbamate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R’)H, R = organyl group and R’= aryl group.

N-arylamides

Organic compounds

Organonitrogen compounds

N-arylamides

Calculated Property

kind Value Source
logP 2.92 ALOGPS
logS -5 ALOGPS
Water Solubility 4.46e-03 g/l ALOGPS
logP 4.71 ChemAxon
IUPAC Name {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(1H-pyrazol-5-yl)carbamoyl]hexan-2-yl]carbamate ChemAxon
Traditional IUPAC Name {1-[(4-fluorophenyl)methyl]cyclobutyl}methyl N-[(2S)-1-oxo-1-[(2H-pyrazol-3-yl)carbamoyl]hexan-2-yl]carbamate ChemAxon
Molecular Weight 444.4992 ChemAxon
Monoisotopic Weight 444.217283641 ChemAxon
SMILES [H][C@@](CCCC)(NC(=O)OCC1(CC2=CC=C(F)C=C2)CCC1)C(=O)C(=O)NC1=CC=NN1 ChemAxon
Molecular Formula C23H29FN4O4 ChemAxon
InChI InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1 ChemAxon
InChIKey InChIKey=QTPYRNAKLBXKNP-SFHVURJKSA-N ChemAxon
Polar Surface Area (PSA) 113.18 ChemAxon
Refractivity 117.71 ChemAxon
Polarizability 46.28 ChemAxon
Rotatable Bond Count 12 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 11.9 ChemAxon
pKa (strongest basic) 1.86 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

  • Cathepsin K : in Human