2VW

?

Summary

Name:N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
Formula:C25 H26 N8 O
Formal charge:0
Molecular weight:454.527 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{1-[(1R)-3-(dimethylamino)-1-phenylpropyl]-1H-pyrazol-4-yl}-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide
OpenEye OEToolkits1.7.6N-[1-[(1R)-3-(dimethylamino)-1-phenyl-propyl]pyrazol-4-yl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(Nc1cn(nc1)C(c2ccccc2)CCN(C)C)c5nnc4cc(c3cnnc3)ccc45
InChIInChI1.03InChI=1S/C25H26N8O/c1-32(2)11-10-23(17-6-4-3-5-7-17)33-16-20(15-28-33)29-25(34)24-21-9-8-18(12-22(21)30-31-24)19-13-26-27-14-19/h3-9,12-16,23H,10-11H2,1-2H3,(H,26,27)(H,29,34)(H,30,31)/t23-/m1/s1
InChIKeyInChI1.03NCXHAHGMYXETMO-HSZRJFAPSA-N
SMILES_CANONICALCACTVS3.385CN(C)CC[C@@H](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
SMILESCACTVS3.385CN(C)CC[CH](n1cc(NC(=O)c2n[nH]c3cc(ccc23)c4c[nH]nc4)cn1)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.7.6CN(C)CC[C@H](c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
SMILESOpenEye OEToolkits1.7.6CN(C)CCC(c1ccccc1)n2cc(cn2)NC(=O)c3c4ccc(cc4[nH]n3)c5c[nH]nc5
167327
PDB entries from 2020-08-05