2UW

(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol

Created: 2014-02-13
Last modified:  2014-07-30

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count1
Bond Count44
Aromatic Bond Count17
2D diagram of 2UW
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Chemical Component Summary

Name(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
Systematic Name (OpenEye OEToolkits)(2S)-2-[6-[5-(6-azanylpyridin-3-yl)sulfonylthiophen-2-yl]-5-chloranyl-pyridin-3-yl]-1,1,1-tris(fluoranyl)propan-2-ol
FormulaC17 H13 Cl F3 N3 O3 S2
Molecular Weight463.882
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N
SMILESCACTVS3.385C[C](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O
Canonical SMILESCACTVS3.385 C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
InChIKeyInChI1.03 KMKJDWRQGUEOJR-INIZCTEOSA-N

Related Resource References

Resource NameReference
PubChem 76871910