FYW

6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide

Created: 2018-08-17
Last modified:  2018-10-24

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count53
Aromatic Bond Count18
2D diagram of FYW
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Chemical Component Summary

Name6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
FormulaC21 H18 F3 N5 O3
Molecular Weight445.395
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1NC(=O)c2cc(c(nc2)N3CCC(C3)O)c4cncnc4)OC(F)(F)F
Canonical SMILESCACTVS3.385 O[C@@H]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1NC(=O)c2cc(c(nc2)N3CC[C@H](C3)O)c4cncnc4)OC(F)(F)F
InChIInChI1.03 InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
InChIKeyInChI1.03 LARFZNXVNANWFD-MRXNPFEDSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4115154
PubChem 89907349
ChEMBL CHEMBL4115154