A1AAB

N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea

Created:2023-12-12
Last modified:  2024-05-01

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count21
2D diagram of A1AAB
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Chemical Component Summary

NameN-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
Systematic Name (OpenEye OEToolkits)1-[7-[(1~{S})-1-methoxyethyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]-3-[6-(1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
FormulaC19 H17 F3 N8 O2 S
Molecular Weight478.451
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
SMILESCACTVS3.385CO[CH](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
SMILESOpenEye OEToolkits2.0.7Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)C(C)OC
Canonical SMILESCACTVS3.385 CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc14
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4nccn4)C(F)(F)F)[C@H](C)OC
InChIInChI1.06 InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)
InChIKeyInChI1.06 UVUPDKHEDALPJC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 163322016