8RW

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

Created: 2017-02-28
Last modified:  2017-06-28

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count57
Aromatic Bond Count16
2D diagram of 8RW

Chemical Component Summary

Name(2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
FormulaC22 H20 F3 N5 O4
Molecular Weight475.421
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=O)n1cc(NC(=O)N2CCC[CH]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCCC3C(=O)Nc4cccc(c4)OC(F)(F)F
Canonical SMILESCACTVS3.385 NC(=O)n1cc(NC(=O)N2CCC[C@H]2C(=O)Nc3cccc(OC(F)(F)F)c3)c4ccccc14
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CCC[C@H]3C(=O)Nc4cccc(c4)OC(F)(F)F
InChIInChI1.03 InChI=1S/C22H20F3N5O4/c23-22(24,25)34-14-6-3-5-13(11-14)27-19(31)18-9-4-10-29(18)21(33)28-16-12-30(20(26)32)17-8-2-1-7-15(16)17/h1-3,5-8,11-12,18H,4,9-10H2,(H2,26,32)(H,27,31)(H,28,33)/t18-/m0/s1
InChIKeyInChI1.03 GPEWMCZCFCZAEI-SFHVURJKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3908849
PubChem 68284084
ChEMBL CHEMBL3908849