2-(4-{(3S,5S)-5-[(3,3-difluoropyrrolidin-1-yl)carbonyl]pyrrolidin-3-yl}piperazin-1-yl)pyrimidine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Alpha amino acid amides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 0.17 ALOGPS
logS -2.4 ALOGPS
Water Solubility 1.33e+00 g/l ALOGPS
logP 0.4 ChemAxon
IUPAC Name 2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine ChemAxon
Traditional IUPAC Name 2-{4-[(3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl]piperazin-1-yl}pyrimidine ChemAxon
Molecular Weight 366.4089 ChemAxon
Monoisotopic Weight 366.19796583 ChemAxon
SMILES [H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCC(F)(F)C1)N1CCN(CC1)C1=NC=CC=N1 ChemAxon
Molecular Formula C17H24F2N6O ChemAxon
InChI InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1 ChemAxon
InChIKey InChIKey=QWEWGXUTRTXFRF-KBPBESRZSA-N ChemAxon
Polar Surface Area (PSA) 64.6 ChemAxon
Refractivity 93.03 ChemAxon
Polarizability 36.61 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.38 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Dipeptidyl peptidase 4 : in Human