1HM

N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-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 Count2
Bond Count47
Aromatic Bond Count12
2D diagram of 1HM
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Chemical Component Summary

NameN-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
Systematic Name (OpenEye OEToolkits)N-[3-[(4S,6S)-2-azanyl-4-(fluoranylmethyl)-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
SMILESACDLabs12.01FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N
SMILESCACTVS3.370NC1=N[C](CF)(C[CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F
Canonical SMILESCACTVS3.370 NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H](OC(=N3)N)C(F)(F)F)CF)F
InChIInChI1.03 InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
InChIKeyInChI1.03 QCMXWFUAVCHHIA-MAUKXSAKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2347187
PubChem 71305057
ChEMBL CHEMBL2347187