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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL87153
CHEMBL87153
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18F3N3O3

Additional synonyms for CHEMBL87153 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2C1C#N.OC(=O)C(F)(F)F
Standard InChI InChI=1S/C11H17N3O.C2HF3O2/c1-6(2)10(13)11(15)14-5-7-3-8(7)9 ...
Download InChI
Standard InChI Key CPQPNJZEWLDBOO-JVGBRNBZSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL87153

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
207.3 207.1372 0.34 2 70.12 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.13 .02 -1.7 0 15 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL87153. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CPQPNJZEWLDBOO-JVGBRNBZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL87153



PubChem 44321777

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