2VU

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Summary

Name:N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:C22 H16 N8 O
Formal charge:0
Molecular weight:408.415 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[1-(3-cyanobenzyl)-1H-pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
OpenEye OEToolkits1.7.6N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1cccc(c1)Cn2ncc(c2)NC(=O)c5nnc4cc(c3cnnc3)ccc45
InChIInChI1.03InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)
InChIKeyInChI1.03LBYBJJIMARLHMV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
SMILESCACTVS3.385O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c3n[nH]c4cc(ccc34)c5c[nH]nc5
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C#N)Cn2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
167518
PDB entries from 2020-08-12