1HO

N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-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 Count42
Chiral Atom Count1
Bond Count44
Aromatic Bond Count12
2D diagram of 1HO
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Chemical Component Summary

NameN-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)N-[3-[(4S)-2-azanyl-5,5-bis(fluoranyl)-4-(fluoranylmethyl)-6H-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
FormulaC18 H13 F4 N5 O2
Molecular Weight407.322
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF
SMILESCACTVS3.370NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)F
Canonical SMILESCACTVS3.370 NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F
InChIInChI1.03 InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
InChIKeyInChI1.03 OIFTUNMTFHXWBX-QGZVFWFLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2347190
PubChem 71112644
ChEMBL CHEMBL2347190