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SummaryGeometryRelated PDB entries

X9J

Summary
Name:3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
Formula:C24 H23 F N8 O2
Formal charge:0
Formula weight:474.49 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
OpenEye OEToolkits2.0.73-~{tert}-butyl-~{N}-[[2-fluoranyl-4-[2-(1-methylpyrazol-4-yl)-1~{H}-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2cc(CNC(=O)c1nc(no1)C(C)(C)C)c(cc2c3ccnc5c3nc(c4cn(C)nc4)n5)F
InChIInChI1.03InChI=1S/C24H23FN8O2/c1-24(2,3)23-31-22(35-32-23)21(34)27-10-14-6-5-13(9-17(14)25)16-7-8-26-20-18(16)29-19(30-20)15-11-28-33(4)12-15/h5-9,11-12H,10H2,1-4H3,(H,27,34)(H,26,29,30)
InChIKeyInChI1.03KHIWVHWOVLFXIZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
SMILESCACTVS3.385Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C
SMILESOpenEye OEToolkits2.0.7CC(C)(C)c1nc(on1)C(=O)NCc2ccc(cc2F)c3ccnc4c3[nH]c(n4)c5cnn(c5)C

222415

数据于2024-07-10公开中

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