FG-5893   Click here for help

GtoPdb Ligand ID: 13

Synonyms: FG 5893 | FG5893
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 45.67
Molecular weight 465.22
XLogP 6.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)c1cccnc1N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
Isomeric SMILES COC(=O)c1cccnc1N1CCN(CC1)CCCC(c1ccc(cc1)F)c1ccc(cc1)F
InChI InChI=1S/C27H29F2N3O2/c1-34-27(33)25-4-2-14-30-26(25)32-18-16-31(17-19-32)15-3-5-24(20-6-10-22(28)11-7-20)21-8-12-23(29)13-9-21/h2,4,6-14,24H,3,5,15-19H2,1H3
InChI Key NDCPNKXUTJGQQC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
Synonyms Click here for help
FG 5893 | FG5893
Database Links Click here for help
CAS Registry No. 150527-23-4 (source: Scifinder)
GtoPdb PubChem SID 135650260
PubChem CID 127728
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