RPR260243   

GtoPdb Ligand ID: 7657

Synonyms: RPR 260243 | RPR-260243
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 79.73
Molecular weight 510.18
XLogP 4.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc2c(c1)c(ccn2)C(=O)CCC1CCN(CC1C(=O)O)CC#Cc1cc(F)cc(c1F)F
Isomeric SMILES COc1ccc2c(c1)c(ccn2)C(=O)CC[C@@H]1CCN(C[C@@H]1C(=O)O)CC#Cc1cc(F)cc(c1F)F
InChI InChI=1S/C28H25F3N2O4/c1-37-20-5-6-25-22(15-20)21(8-10-32-25)26(34)7-4-17-9-12-33(16-23(17)28(35)36)11-2-3-18-13-19(29)14-24(30)27(18)31/h5-6,8,10,13-15,17,23H,4,7,9,11-12,16H2,1H3,(H,35,36)/t17-,23+/m1/s1
InChI Key VWNMWKSURFWKAL-HXOBKFHXSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
Synonyms
RPR 260243 | RPR-260243
Database Links
CAS Registry No. 668463-35-2 (source: Scifinder)
ChEMBL Ligand CHEMBL406931
GtoPdb PubChem SID 223365992
PubChem CID 11466357
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