8S2

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count59
Aromatic Bond Count16
2D diagram of 8S2
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide
FormulaC22 H21 F3 N6 O4
Molecular Weight490.435
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH]1C[CH](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4
SMILESOpenEye OEToolkits2.0.6c1ccc2c(c1)c(cn2C(=O)N)NC(=O)N3CC(CC3C(=O)Nc4cccc(c4)OC(F)(F)F)N
Canonical SMILESCACTVS3.385 N[C@H]1C[C@H](N(C1)C(=O)Nc2cn(C(N)=O)c3ccccc23)C(=O)Nc4cccc(OC(F)(F)F)c4
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)N
InChIInChI1.03 InChI=1S/C22H21F3N6O4/c23-22(24,25)35-14-5-3-4-13(9-14)28-19(32)18-8-12(26)10-31(18)21(34)29-16-11-30(20(27)33)17-7-2-1-6-15(16)17/h1-7,9,11-12,18H,8,10,26H2,(H2,27,33)(H,28,32)(H,29,34)/t12-,18-/m0/s1
InChIKeyInChI1.03 BOUWILWEXWTKKH-SGTLLEGYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3673825
PubChem 68284716
ChEMBL CHEMBL3673825