6YL

2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide

Created:2016-07-26
Last modified:  2016-08-17

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count1
Bond Count55
Aromatic Bond Count17
2D diagram of 6YL

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Chemical Component Summary

Name2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide
Systematic Name (OpenEye OEToolkits)2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide
FormulaC21 H24 F N5 O2
Molecular Weight397.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[CH](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
SMILESOpenEye OEToolkits2.0.5Cc1c(cn(n1)C)c2cc(c(nc2)N)OC(C)c3cc(ccc3C(=O)N(C)C)F
Canonical SMILESCACTVS3.385 C[C@@H](Oc1cc(cnc1N)c2cn(C)nc2C)c3cc(F)ccc3C(=O)N(C)C
Canonical SMILESOpenEye OEToolkits2.0.5 Cc1c(cn(n1)C)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3C(=O)N(C)C)F
InChIInChI1.03 InChI=1S/C21H24FN5O2/c1-12-18(11-27(5)25-12)14-8-19(20(23)24-10-14)29-13(2)17-9-15(22)6-7-16(17)21(28)26(3)4/h6-11,13H,1-5H3,(H2,23,24)/t13-/m1/s1
InChIKeyInChI1.03 CZKOZZRYDBLSRF-CYBMUJFWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3286810
PubChem 90644195
ChEMBL CHEMBL3286810