NLX-101   Click here for help

GtoPdb Ligand ID: 3924

Synonyms: F-15,599 | F-15599 | F15599
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 1
Rotatable bonds 6
Topological polar surface area 58.12
Molecular weight 394.14
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
Isomeric SMILES Cc1cnc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
InChI InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
InChI Key WAAXKNFGOFTGLP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
Synonyms Click here for help
F-15,599 | F-15599 | F15599
Database Links Click here for help
CAS Registry No. 635323-95-4 (source: Scifinder)
ChEMBL Ligand CHEMBL230963
GtoPdb PubChem SID 178100753
PubChem CID 11741361
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Wikipedia F-15,599