2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone

C40H36ClF10N7O5 — CID 158259694

IUPAC2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2cc(C)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1.Cc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F
InChIInChI=1S/C20H17ClF5N3O2.C20H19F5N4O3/c1-10-4-11(6-15(30)14-3-2-12(21)8-28-14)5-13(17(10)23)19(9-22)7-16(20(24,25)26)31-18(27)29-19;1-10-3-11(5-14(30)13-7-28-16(31-2)8-27-13)4-12(17(10)22)19(9-21)6-15(20(23,24)25)32-18(26)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29);3-4,7-8,15H,5-6,9H2,1-2H3,(H2,26,29)/t16-,19+;15-,19+/m00/s1
InChIKeyGHSNYYAKGNHUGT-GDUILJANSA-N
MW920.20 g/mol
LogP7.63
Rot. Bonds11

About 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone

2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone (PubChem CID 158259694) has the molecular formula C40H36ClF10N7O5 and a molecular weight of 920.20 g/mol. Its IUPAC name is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone
PubChem CID158259694
Molecular FormulaC40H36ClF10N7O5
Molecular Weight920.20 g/mol
Exact Mass919.23
IUPAC Name2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone
SMILESCOc1cnc(C(=O)Cc2cc(C)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1.Cc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F
InChIInChI=1S/C20H17ClF5N3O2.C20H19F5N4O3/c1-10-4-11(6-15(30)14-3-2-12(21)8-28-14)5-13(17(10)23)19(9-22)7-16(20(24,25)26)31-18(27)29-19;1-10-3-11(5-14(30)13-7-28-16(31-2)8-27-13)4-12(17(10)22)19(9-21)6-15(20(23,24)25)32-18(26)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29);3-4,7-8,15H,5-6,9H2,1-2H3,(H2,26,29)/t16-,19+;15-,19+/m00/s1
InChIKeyGHSNYYAKGNHUGT-GDUILJANSA-N
XLogP7.63
TPSA177.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.20
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone with MolForge

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Related Compounds

3-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 90372942
2-[3-[(4R,5R,6S)-2-amino-6-[cyclopropyl(difluoro)methyl]-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 140778562
2-[3-[(4R,5R,6S)-2-amino-5-fluoro-6-(1-fluorocyclopropyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 140778567
2-[3-[(4S,5R,6S)-2-amino-6-(difluoromethyl)-4,5-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 140778571
2-[6-[(4R,5R,6R)-2-amino-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[5-(fluoromethoxy)pyrazin-2-yl]ethanone
CID 146978598
2-[6-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-[3-chloro-5-(1,1-difluoroethyl)-2-pyridinyl]ethanone
CID 146991006
2-[3-[(1R,5S,6R)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-1-(5-methoxy-3-methylpyrazin-2-yl)ethanone
CID 147081771
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 147089103
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethoxy)pyrazin-2-yl]ethanone
CID 147356001
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-chloro-4-fluorophenyl]-1-(5-ethoxypyrazin-2-yl)ethanone
CID 147432354
2-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-chlorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 148350765
2-[6-[(4R,5R,6R)-2-amino-5-fluoro-6-(fluoromethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 148424799

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The IUPAC name of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone (CID 158259694) is 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone.
What is the SMILES notation for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The canonical SMILES for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone is COc1cnc(C(=O)Cc2cc(C)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1.Cc1cc(CC(=O)c2ccc(Cl)cn2)cc([C@]2(CF)C[C@@H](C(F)(F)F)OC(N)=N2)c1F.
What is the InChIKey of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
The InChIKey is GHSNYYAKGNHUGT-GDUILJANSA-N. The full InChI is InChI=1S/C20H17ClF5N3O2.C20H19F5N4O3/c1-10-4-11(6-15(30)14-3-2-12(21)8-28-14)5-13(17(10)23)19(9-22)7-16(20(24,25)26)31-18(27)29-19;1-10-3-11(5-14(30)13-7-28-16(31-2)8-27-13)4-12(17(10)22)19(9-21)6-15(20(23,24)25)32-18(26)29-19/h2-5,8,16H,6-7,9H2,1H3,(H2,27,29);3-4,7-8,15H,5-6,9H2,1-2H3,(H2,26,29)/t16-,19+;15-,19+/m00/s1.
What are the key properties of 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone?
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone has a molecular weight of 920.20 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-5-methylphenyl]-1-(5-methoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 158259694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).