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SummaryGeometryRelated PDB entries

866

Summary
Name:5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
Formula:C23 H21 Cl2 F4 N5 O3
Formal charge:0
Formula weight:562.344 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits1.5.05-amino-N-[(2S)-2-[[(2,6-dichlorophenyl)carbonyl-ethyl-amino]methyl]-3,3,3-trifluoro-2-hydroxy-propyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1cccc(Cl)c1C(=O)N(CC)CC(O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N
SMILES_CANONICALCACTVS3.341CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
SMILESCACTVS3.341CCN(C[C](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0CCN(C[C@@](CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
SMILESOpenEye OEToolkits1.5.0CCN(CC(CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
InChIInChI1.03InChI=1S/C23H21Cl2F4N5O3/c1-2-33(21(36)18-16(24)4-3-5-17(18)25)12-22(37,23(27,28)29)11-31-20(35)15-10-32-34(19(15)30)14-8-6-13(26)7-9-14/h3-10,37H,2,11-12,30H2,1H3,(H,31,35)/t22-/m0/s1
InChIKeyInChI1.03LKQMULLPLYLIGW-QFIPXVFZSA-N

223532

PDB entries from 2024-08-07

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