8S5

(2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide

Created:2017-03-01
Last modified:  2017-06-28

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count2
Bond Count57
Aromatic Bond Count16
2D diagram of 8S5
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Chemical Component Summary

Name(2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
FormulaC22 H19 F4 N5 O4
Molecular Weight493.411
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385NC(=O)n1cc(NC(=O)N2C[CH](F)C[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CC(CC3C(=O)Nc4cccc(c4)OC(F)(F)F)F
Canonical SMILESCACTVS3.385 NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3C[C@@H](C[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F)F
InChIInChI1.03 InChI=1S/C22H19F4N5O4/c23-12-8-18(19(32)28-13-4-3-5-14(9-13)35-22(24,25)26)31(10-12)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18+/m1/s1
InChIKeyInChI1.03 PFNAXJGGZUYQGP-XIKOKIGWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3668698
PubChem 68284602
ChEMBL CHEMBL3668698