6BJ

N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide

Created:2016-03-01
Last modified:  2016-06-01

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count47
Aromatic Bond Count23
2D diagram of 6BJ

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Chemical Component Summary

NameN-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide
Systematic Name (OpenEye OEToolkits)~{N}-(pyridin-2-ylmethyl)-4-(4-pyridin-4-ylpyrazol-1-yl)benzamide
FormulaC21 H17 N5 O
Molecular Weight355.393
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4
SMILESCACTVS3.385O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4
SMILESOpenEye OEToolkits2.0.4c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4
Canonical SMILESCACTVS3.385 O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4
InChIInChI1.03 InChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27)
InChIKeyInChI1.03 UKGSBPKSNSXMDN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 3685259
ChEMBL CHEMBL3823306