ASN06917370   Click here for help

GtoPdb Ligand ID: 5524

Synonyms: ASN 06917370 | ASN-06917370
Compound class: Synthetic organic
Comment: The Pubchem entry linked to above represents a different tautomer. Our structure was drawn from the reference listed.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 108.8
Molecular weight 531.14
XLogP 5.32
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(N1CCC(CC1)c1nc(=O)c2c([nH]1)n(nn2)Cc1ccccc1Cl)Nc1ccc(cc1)C(F)(F)F
Isomeric SMILES O=C(N1CCC(CC1)c1nc(=O)c2c([nH]1)n(nn2)Cc1ccccc1Cl)Nc1ccc(cc1)C(F)(F)F
InChI InChI=1S/C24H21ClF3N7O2/c25-18-4-2-1-3-15(18)13-35-21-19(32-33-35)22(36)31-20(30-21)14-9-11-34(12-10-14)23(37)29-17-7-5-16(6-8-17)24(26,27)28/h1-8,14H,9-13H2,(H,29,37)(H,30,31,36)
InChI Key SKWHAHNDWJREJG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
ASN 06917370 | ASN-06917370
Database Links Click here for help
CAS Registry No. 837404-68-9 (source: Scifinder)
GtoPdb PubChem SID 178102167
PubChem CID 1428522
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UniChem Compound Search for chemical match using the InChIKey SKWHAHNDWJREJG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SKWHAHNDWJREJG-UHFFFAOYSA-N