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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL65482
CHEMBL65482
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H12F3N5O2

Additional synonyms for CHEMBL65482 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C)n2cc(nc2nc1OC)c3noc(n3)C(F)(F)F
Standard InChI InChI=1S/C13H12F3N5O2/c1-4-7-6(2)21-5-8(17-12(21)19-10(7)22- ...
Download InChI
Standard InChI Key LLQQTNXGCSORNT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL65482

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
327.3 327.0943 2.68 3 78.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.76 1.76 3 23 0.74

Structural Alerts

There are no structural alerts for CHEMBL65482

Compound Cross References

ChemSpider ChemSpider:LLQQTNXGCSORNT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL65482



IBM Patent System B89ACB82B9E25F945DC62F51C47B95DC
Nikkaji J420.213I
PubChem 13669924
SureChEMBL SCHEMBL10377366
ZINC ZINC000013822375

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LLQQTNXGCSORNT-UHFFFAOYSA-N spacer
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