QRX

N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide

Created:2010-12-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count0
Bond Count60
Aromatic Bond Count24
2D diagram of QRX

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Chemical Component Summary

NameN-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
Systematic Name (OpenEye OEToolkits)N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
FormulaC24 H23 F2 N7 O
Molecular Weight463.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cccc(F)c1CNC(=O)c2cc(ccc2)NCc4nnc(c3ncncc3)n4CCC
SMILESCACTVS3.370CCCn1c(CNc2cccc(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4
SMILESOpenEye OEToolkits1.7.0CCCn1c(nnc1c2ccncn2)CNc3cccc(c3)C(=O)NCc4c(cccc4F)F
Canonical SMILESCACTVS3.370 CCCn1c(CNc2cccc(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4
Canonical SMILESOpenEye OEToolkits1.7.0 CCCn1c(nnc1c2ccncn2)CNc3cccc(c3)C(=O)NCc4c(cccc4F)F
InChIInChI1.03 InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)
InChIKeyInChI1.03 VWBSMGFTNCQOMB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1738878
PubChem 11155477
ChEMBL CHEMBL1738878