1YP

1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea

Created:2013-08-06
Last modified:  2013-10-30

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count50
Aromatic Bond Count17
2D diagram of 1YP

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Chemical Component Summary

Name1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea
Systematic Name (OpenEye OEToolkits)1-ethyl-3-[5-[5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
FormulaC19 H14 F3 N7 O3 S
Molecular Weight477.42
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1OC(=NN1)c4cc(c2cnc(NC(=O)NCC)cc2c3nc(cs3)C(F)(F)F)cnc4
SMILESCACTVS3.385CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)O4
SMILESOpenEye OEToolkits1.7.6CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)O3)c4nc(cs4)C(F)(F)F
Canonical SMILESCACTVS3.385 CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cncc(c3)C4=NNC(=O)O4
Canonical SMILESOpenEye OEToolkits1.7.6 CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C3=NNC(=O)O3)c4nc(cs4)C(F)(F)F
InChIInChI1.03 InChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8H,2H2,1H3,(H,29,31)(H2,24,25,27,30)
InChIKeyInChI1.03 VIHKUWHFUWMXKJ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 44205637
ChEMBL CHEMBL3235089