NVP-BBT594   Click here for help

GtoPdb Ligand ID: 7584

PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 102.93
Molecular weight 569.24
XLogP 2.69
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)N1CCc2c1ccc(c2)Oc1ncnc(c1)NC(=O)C
Isomeric SMILES CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)N1CCc2c1ccc(c2)Oc1ncnc(c1)NC(=O)C
InChI InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)
InChI Key VQLNKQZLPGLOSI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 223365919
PubChem CID 59596344
RCSB PDB Ligand 46, 046
Search Google for chemical match using the InChIKey VQLNKQZLPGLOSI-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey VQLNKQZLPGLOSI-UHFFFAOYSA-N
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