compound 25 [PMID: 2296027]   Click here for help

GtoPdb Ligand ID: 2965

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 63.83
Molecular weight 440.19
XLogP 4.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(CCc2c(nn(c2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1
Isomeric SMILES O[C@H]1C[C@H](CCc2c(nn(c2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1
InChI InChI=1S/C25H26F2N2O3/c1-15(2)24-22(12-11-21-13-20(30)14-23(31)32-21)25(16-3-5-17(26)6-4-16)29(28-24)19-9-7-18(27)8-10-19/h3-10,15,20-21,30H,11-14H2,1-2H3/t20-,21-/m0/s1
InChI Key CJOOCCJIHMSWOT-SFTDATJTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S,6S)-6-{2-[1,5-bis(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL421614
GtoPdb PubChem SID 135649814
PubChem CID 44349317
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UniChem Connectivity Search for chemical match using the InChIKey CJOOCCJIHMSWOT-SFTDATJTSA-N