1HG

N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

Created: 2013-02-07
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count45
Chiral Atom Count3
Bond Count47
Aromatic Bond Count12
2D diagram of 1HG
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Chemical Component Summary

NameN-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)N-[3-[(4R,5R,6S)-2-azanyl-5-fluoranyl-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
FormulaC19 H14 F5 N5 O2
Molecular Weight439.339
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC1C(N=C(OC1C(F)(F)F)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
SMILESCACTVS3.370C[C]1(N=C(N)O[CH]([CH]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILESOpenEye OEToolkits1.7.6CC1(C(C(OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
Canonical SMILESCACTVS3.370 C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@]1([C@H]([C@H](OC(=N1)N)C(F)(F)F)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
InChIInChI1.03 InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
InChIKeyInChI1.03 UMHIFKHNODSZCU-RLFYNMQTSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2347188
PubChem 71305061
ChEMBL CHEMBL2347188