G69

N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de

Created: 2010-11-23
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count52
Aromatic Bond Count11
2D diagram of G69
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Chemical Component Summary

NameN-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de
Synonyms(S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamide
Systematic Name (OpenEye OEToolkits)N-[(2S)-5-[[4-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
FormulaC18 H22 F3 N3 O3 S
Molecular Weight417.446
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NC3Cc1c(cc(cc1)Cn2nc(c(c2)CO)C(F)(F)F)C3)C(C)C
SMILESCACTVS3.370CC(C)[S](=O)(=O)N[CH]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1
SMILESOpenEye OEToolkits1.7.0CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(F)F)CO
Canonical SMILESCACTVS3.370 CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(F)F)CO
InChIInChI1.03 InChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)8-24-9-15(10-25)17(22-24)18(19,20)21/h3-5,9,11,16,23,25H,6-8,10H2,1-2H3/t16-/m0/s1
InChIKeyInChI1.03 QMPOXUWXLXEAHD-INIZCTEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1232932
PubChem 44556366
ChEMBL CHEMBL1232932