C79

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide

Created:2021-10-04
Last modified:  2022-03-30

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count1
Bond Count59
Aromatic Bond Count12
2D diagram of C79

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Chemical Component Summary

Name(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]sulfanyl}-2-[4-(trifluoromethyl)phenyl]acetamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]sulfanyl-2-[4-(trifluoromethyl)phenyl]ethanamide
FormulaC23 H23 F3 N6 O S
Molecular Weight488.529
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1ccc(cc1)C(Sc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)C(N)=O
SMILESCACTVS3.385CCc1c(C#N)c(S[CH](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)SC(c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
Canonical SMILESCACTVS3.385 CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccc(cc2)C(F)(F)F)nc(N3CCC(N)CC3)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(c1C#N)S[C@H](c2ccc(cc2)C(F)(F)F)C(=O)N)N3CCC(CC3)N)C#N
InChIInChI1.03 InChI=1S/C23H23F3N6OS/c1-2-16-17(11-27)21(32-9-7-15(29)8-10-32)31-22(18(16)12-28)34-19(20(30)33)13-3-5-14(6-4-13)23(24,25)26/h3-6,15,19H,2,7-10,29H2,1H3,(H2,30,33)/t19-/m1/s1
InChIKeyInChI1.03 HCPBFQRBYJPHKZ-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 162679625