O29

N-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Created: 2010-07-23
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count0
Bond Count67
Aromatic Bond Count10
2D diagram of O29
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Chemical Component Summary

NameN-[2-(dimethylamino)ethyl]-2-({[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Systematic Name (OpenEye OEToolkits)N-(2-dimethylaminoethyl)-2-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
FormulaC23 H30 F3 N5 O2 S
Molecular Weight497.577
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC(F)(F)c1nn(c2c1CCCC2)CC(=O)Nc3sc4c(c3C(=O)NCCN(C)C)CCCC4
SMILESCACTVS3.370CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
SMILESOpenEye OEToolkits1.7.0CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)CCCC2
Canonical SMILESCACTVS3.370 CN(C)CCNC(=O)c1c(NC(=O)Cn2nc(c3CCCCc23)C(F)(F)F)sc4CCCCc14
Canonical SMILESOpenEye OEToolkits1.7.0 CN(C)CCNC(=O)c1c2c(sc1NC(=O)Cn3c4c(c(n3)C(F)(F)F)CCCC4)CCCC2
InChIInChI1.03 InChI=1S/C23H30F3N5O2S/c1-30(2)12-11-27-21(33)19-15-8-4-6-10-17(15)34-22(19)28-18(32)13-31-16-9-5-3-7-14(16)20(29-31)23(24,25)26/h3-13H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyInChI1.03 UXUSFGHVYPKOKQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 46870035
ChEMBL CHEMBL1234891