2UY

(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-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 Count56
Chiral Atom Count1
Bond Count59
Aromatic Bond Count24
2D diagram of 2UY
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Chemical Component Summary

Name(2S)-2-{6'-[(6-aminopyridin-3-yl)sulfonyl]-2'-(phenylamino)-2,3'-bipyridin-5-yl}-1,1,1-trifluoropropan-2-ol
Systematic Name (OpenEye OEToolkits)(2S)-2-[6-[6-(6-azanylpyridin-3-yl)sulfonyl-2-phenylazanyl-pyridin-3-yl]pyridin-3-yl]-1,1,1-tris(fluoranyl)propan-2-ol
FormulaC24 H20 F3 N5 O3 S
Molecular Weight515.508
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(nc1)N)c3nc(c(c2ncc(cc2)C(O)(C)C(F)(F)F)cc3)Nc4ccccc4
SMILESCACTVS3.385C[C](O)(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)[S](=O)(=O)c4ccc(N)nc4)C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4ccc(nc4)N)(C(F)(F)F)O
Canonical SMILESCACTVS3.385 C[C@](O)(c1ccc(nc1)c2ccc(nc2Nc3ccccc3)[S](=O)(=O)c4ccc(N)nc4)C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@](c1ccc(nc1)c2ccc(nc2Nc3ccccc3)S(=O)(=O)c4ccc(nc4)N)(C(F)(F)F)O
InChIInChI1.03 InChI=1S/C24H20F3N5O3S/c1-23(33,24(25,26)27)15-7-10-19(29-13-15)18-9-12-21(32-22(18)31-16-5-3-2-4-6-16)36(34,35)17-8-11-20(28)30-14-17/h2-14,33H,1H3,(H2,28,30)(H,31,32)/t23-/m0/s1
InChIKeyInChI1.03 LJCXNEAHAINFGA-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 76871911