compound 29 [PMID: 2296027]   Click here for help

GtoPdb Ligand ID: 2964

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 7
Topological polar surface area 64.35
Molecular weight 436.22
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(CCc2c(nn(c2c2ccc(cc2)F)Cc2ccccc2)C(C)C)OC(=O)C1
Isomeric SMILES O[C@H]1C[C@H](CCc2c(nn(c2c2ccc(cc2)F)Cc2ccccc2)C(C)C)OC(=O)C1
InChI InChI=1S/C26H29FN2O3/c1-17(2)25-23(13-12-22-14-21(30)15-24(31)32-22)26(19-8-10-20(27)11-9-19)29(28-25)16-18-6-4-3-5-7-18/h3-11,17,21-22,30H,12-16H2,1-2H3/t21-,22-/m0/s1
InChI Key SFTVYVGIXNZCEX-VXKWHMMOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S,6S)-6-{2-[1-benzyl-5-(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL340848
GtoPdb PubChem SID 135649815
PubChem CID 44349330
Search Google for chemical match using the InChIKey SFTVYVGIXNZCEX-VXKWHMMOSA-N
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UniChem Compound Search for chemical match using the InChIKey SFTVYVGIXNZCEX-VXKWHMMOSA-N
UniChem Connectivity Search for chemical match using the InChIKey SFTVYVGIXNZCEX-VXKWHMMOSA-N