96I

(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide

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

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count57
Aromatic Bond Count12
2D diagram of 96I

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Chemical Component Summary

Name(2R)-2-{[6-(4-aminopiperidin-1-yl)-3,5-dicyano-4-ethylpyridin-2-yl]amino}-2-phenylacetamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-[[6-(4-azanylpiperidin-1-yl)-3,5-dicyano-4-ethyl-pyridin-2-yl]amino]-2-phenyl-ethanamide
FormulaC22 H25 N7 O
Molecular Weight403.48
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NC(=O)C(Nc1nc(c(C#N)c(CC)c1C#N)N1CCC(N)CC1)c1ccccc1
SMILESCACTVS3.385CCc1c(C#N)c(N[CH](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
SMILESOpenEye OEToolkits2.0.7CCc1c(c(nc(c1C#N)N2CCC(CC2)N)NC(c3ccccc3)C(=O)N)C#N
Canonical SMILESCACTVS3.385 CCc1c(C#N)c(N[C@@H](C(N)=O)c2ccccc2)nc(N3CCC(N)CC3)c1C#N
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1c(c(nc(c1C#N)N2CCC(CC2)N)N[C@H](c3ccccc3)C(=O)N)C#N
InChIInChI1.03 InChI=1S/C22H25N7O/c1-2-16-17(12-23)21(27-19(20(26)30)14-6-4-3-5-7-14)28-22(18(16)13-24)29-10-8-15(25)9-11-29/h3-7,15,19H,2,8-11,25H2,1H3,(H2,26,30)(H,27,28)/t19-/m1/s1
InChIKeyInChI1.03 KTLVWLAGCPGLOU-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 162679618