AWJ

(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol

Created: 2013-10-30
Last modified:  2014-01-29

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count61
Aromatic Bond Count17
2D diagram of AWJ
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Chemical Component Summary

Name(2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
Systematic Name (OpenEye OEToolkits)(2R)-2-[5-[6-azanyl-5-[(1R)-1-[2-(1,3-dihydro-1,2,3-triazol-2-yl)-5-fluoranyl-phenyl]ethoxy]pyridin-3-yl]-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol
FormulaC22 H25 F N6 O3 S
Molecular Weight472.536
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Fc2cc(c(N1NC=CN1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)CO)cnc4N)C
SMILESCACTVS3.385C[CH](Oc1cc(cnc1N)c2sc(nc2C)[C](C)(O)CO)c3cc(F)ccc3N4NC=CN4
SMILESOpenEye OEToolkits1.7.6Cc1c(sc(n1)C(C)(CO)O)c2cc(c(nc2)N)OC(C)c3cc(ccc3N4NC=CN4)F
Canonical SMILESCACTVS3.385 C[C@@H](Oc1cc(cnc1N)c2sc(nc2C)[C@](C)(O)CO)c3cc(F)ccc3N4NC=CN4
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(sc(n1)[C@@](C)(CO)O)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3N4NC=CN4)F
InChIInChI1.03 InChI=1S/C22H25FN6O3S/c1-12-19(33-21(28-12)22(3,31)11-30)14-8-18(20(24)25-10-14)32-13(2)16-9-15(23)4-5-17(16)29-26-6-7-27-29/h4-10,13,26-27,30-31H,11H2,1-3H3,(H2,24,25)/t13-,22-/m1/s1
InChIKeyInChI1.03 MXETZPYUZKZIMB-MCMMXHMISA-N

Related Resource References

Resource NameReference
PubChem 137348958