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JJS

Summary
Name:5-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile
Formula:C20 H15 F3 N4 O2
Formal charge:0
Formula weight:400.354 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.65-[(6R)-5-ethanoyl-4-methyl-2-oxidanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]pyridine-2-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H15F3N4O2/c1-11-17(12(2)28)18(13-6-7-15(9-24)25-10-13)26-19(29)27(11)16-5-3-4-14(8-16)20(21,22)23/h3-8,10,18H,1-2H3,(H,26,29)/t18-/m1/s1
InChIKeyInChI1.03PGIVGIFOWOVINL-GOSISDBHSA-N
SMILES_CANONICALCACTVS3.385CC(=O)C1=C(C)N(C(=O)N[C@@H]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
SMILESCACTVS3.385CC(=O)C1=C(C)N(C(=O)N[CH]1c2ccc(nc2)C#N)c3cccc(c3)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1=C([C@H](NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C
SMILESOpenEye OEToolkits1.7.6CC1=C(C(NC(=O)N1c2cccc(c2)C(F)(F)F)c3ccc(nc3)C#N)C(=O)C

218853

PDB entries from 2024-04-24

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