8RD

{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone

Created: 2017-03-03
Last modified:  2018-03-07

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count0
Bond Count71
Aromatic Bond Count21
2D diagram of 8RD
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Chemical Component Summary

Name{4-[2-(5-fluoro-2-{3-[(methylamino)methyl][1,2,4]triazolo[4,3-a]pyridin-6-yl}phenoxy)ethyl]-1,5-dimethyl-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
Systematic Name (OpenEye OEToolkits)[4-[2-[5-fluoranyl-2-[3-(methylaminomethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethyl-pyrazol-3-yl]-morpholin-4-yl-methanone
FormulaC26 H30 F N7 O3
Molecular Weight507.56
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c2(cn1c(CNC)nnc1cc2)c3ccc(cc3OCCc4c(nn(c4C)C)C(N5CCOCC5)=O)F
SMILESCACTVS3.385CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5
SMILESOpenEye OEToolkits2.0.6Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3c4ccc5nnc(n5c4)CNC)F
Canonical SMILESCACTVS3.385 CNCc1nnc2ccc(cn12)c3ccc(F)cc3OCCc4c(C)n(C)nc4C(=O)N5CCOCC5
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3cc(ccc3c4ccc5nnc(n5c4)CNC)F
InChIInChI1.03 InChI=1S/C26H30FN7O3/c1-17-20(25(31-32(17)3)26(35)33-9-12-36-13-10-33)8-11-37-22-14-19(27)5-6-21(22)18-4-7-23-29-30-24(15-28-2)34(23)16-18/h4-7,14,16,28H,8-13,15H2,1-3H3
InChIKeyInChI1.03 NIWAAHIPMDGEGU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 137348745