(2S,3S)-2-FLUORO-N-HYDROXY-3-((S)-2-(4-(PYRIMIDIN-2-YL)PIPERAZINE-1-CARBONYL)PYRROLIDINE-1-CARBONYL)HEPTANAMIDE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XGMWNMUYMUMZRF-IKGGRYGDSA-N
Smiles CCCC[C@H]([C@H](F)C(=O)NO)C(=O)N1CCC[C@H]1C(=O)N2CCN(CC2)c3ncccn3
InChI
InChI=1S/C21H31FN6O4/c1-2-3-6-15(17(22)18(29)25-32)19(30)28-10-4-7-16(28)20(31)26-11-13-27(14-12-26)21-23-8-5-9-24-21/h5,8-9,15-17,32H,2-4,6-7,10-14H2,1H3,(H,25,29)/t15-,16+,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H31FN6O4
Molecular Weight 450.51
AlogP 1.16
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 118.97
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2237204
PubChem 76326228
CONTENTS