866

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

Created: 2008-08-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count60
Aromatic Bond Count18
2D diagram of 866
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Chemical Component Summary

Name5-amino-N-[(2S)-2-({[(2,6-dichlorophenyl)carbonyl](ethyl)amino}methyl)-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)5-amino-N-[(2S)-2-[[(2,6-dichlorophenyl)carbonyl-ethyl-amino]methyl]-3,3,3-trifluoro-2-hydroxy-propyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
FormulaC23 H21 Cl2 F4 N5 O3
Molecular Weight562.344
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04Clc1cccc(Cl)c1C(=O)N(CC)CC(O)(C(F)(F)F)CNC(=O)c3cnn(c2ccc(F)cc2)c3N
SMILESCACTVS3.341CCN(C[C](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
SMILESOpenEye OEToolkits1.5.0CCN(CC(CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
Canonical SMILESCACTVS3.341 CCN(C[C@@](O)(CNC(=O)c1cnn(c1N)c2ccc(F)cc2)C(F)(F)F)C(=O)c3c(Cl)cccc3Cl
Canonical SMILESOpenEye OEToolkits1.5.0 CCN(C[C@@](CNC(=O)c1cnn(c1N)c2ccc(cc2)F)(C(F)(F)F)O)C(=O)c3c(cccc3Cl)Cl
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 LKQMULLPLYLIGW-QFIPXVFZSA-N

Related Resource References

Resource NameReference
PubChem 25058139