C5I

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Summary

Name:3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile
Formula:C15 H15 N7 O
Formal charge:0
Molecular weight:309.326 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#CCC(=O)N4CCCC(n3nnc2cnc1nccc1c23)C4
InChIInChI1.03InChI=1S/C15H15N7O/c16-5-3-13(23)21-7-1-2-10(9-21)22-14-11-4-6-17-15(11)18-8-12(14)19-20-22/h4,6,8,10H,1-3,7,9H2,(H,17,18)/t10-/m1/s1
InChIKeyInChI1.03COGIAVJREKAVDL-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.370O=C(CC#N)N1CCC[C@H](C1)n2nnc3cnc4[nH]ccc4c23
SMILESCACTVS3.370O=C(CC#N)N1CCC[CH](C1)n2nnc3cnc4[nH]ccc4c23
SMILES_CANONICALOpenEye OEToolkits1.7.6c1c[nH]c2c1c3c(cn2)nnn3[C@@H]4CCCN(C4)C(=O)CC#N
SMILESOpenEye OEToolkits1.7.6c1c[nH]c2c1c3c(cn2)nnn3C4CCCN(C4)C(=O)CC#N
167132
PDB entries from 2020-07-29