1H5

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

Created: 2013-02-04
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count2
Bond Count44
Aromatic Bond Count12
2D diagram of 1H5
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Chemical Component Summary

NameN-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)N-[3-[(4S,5R)-2-azanyl-5-fluoranyl-4-(fluoranylmethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
FormulaC18 H14 F3 N5 O2
Molecular Weight389.331
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01FCC1(N=C(OCC1F)N)c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F
SMILESCACTVS3.370NC1=N[C](CF)([CH](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)F)CF)F
Canonical SMILESCACTVS3.370 NC1=N[C@@](CF)([C@@H](F)CO1)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3([C@H](COC(=N3)N)F)CF)F
InChIInChI1.03 InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
InChIKeyInChI1.03 MMPPCMJOPZGPPA-MAUKXSAKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2347186
PubChem 66559017
ChEMBL CHEMBL2347186