O25

2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Created: 2010-07-30
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count0
Bond Count53
Aromatic Bond Count10
2D diagram of O25
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[({4-[(ethylamino)methyl]-3-(trifluoromethyl)-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)2-[2-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
FormulaC18 H22 F3 N5 O2 S
Molecular Weight429.46
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1nn(cc1CNCC)CC(=O)Nc2sc3c(c2C(=O)N)CCCC3
SMILESCACTVS3.370CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
SMILESOpenEye OEToolkits1.7.0CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
Canonical SMILESCACTVS3.370 CCNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(F)(F)F
Canonical SMILESOpenEye OEToolkits1.7.0 CCNCc1cn(nc1C(F)(F)F)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N
InChIInChI1.03 InChI=1S/C18H22F3N5O2S/c1-2-23-7-10-8-26(25-15(10)18(19,20)21)9-13(27)24-17-14(16(22)28)11-5-3-4-6-12(11)29-17/h8,23H,2-7,9H2,1H3,(H2,22,28)(H,24,27)
InChIKeyInChI1.03 MEANENDBNRVQSP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1234887
PubChem 24967783
ChEMBL CHEMBL1234887