6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane

C142H136BrCl3F26N26O16 — CID 159806552

IUPAC6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane
SMILESC.C.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2nc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3c[nH]c(=O)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ncc(O)cc3Cl)ccc2F)N=C(N)O1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)C[C@@H](C(C)(F)F)OC(N)=N2)c1
InChIInChI=1S/C22H20F4N4O2.C20H18BrF4N3O2.C20H18ClF4N3O3.C20H18ClF4N3O2.C20H18F3N5O2.C19H18ClF3N4O2.C19H18F4N4O3.2CH4/c1-12-5-14(9-27)10-29-19(12)17(31)7-13-3-4-16(24)15(6-13)22(11-23)8-18(21(2,25)26)32-20(28)30-22;1-19(24,25)17-8-20(10-22,28-18(26)30-17)13-6-11(2-4-14(13)23)7-16(29)15-5-3-12(21)9-27-15;1-19(24,25)16-7-20(9-22,28-18(26)31-16)12-4-10(2-3-14(12)23)5-15(30)17-13(21)6-11(29)8-27-17;1-19(24,25)17-8-20(10-22,28-18(26)30-17)13-6-11(2-4-14(13)23)7-16(29)15-5-3-12(21)9-27-15;1-19(8-16(20(2,22)23)30-18(25)28-19)17-13(21)5-4-12(27-17)7-15(29)14-6-3-11(9-24)10-26-14;1-18(7-15(19(2,22)23)29-17(24)27-18)12-5-10(8-26-16(12)21)6-14(28)13-4-3-11(20)9-25-13;1-18(22,23)15-6-19(9-20,27-17(24)30-15)11-4-10(2-3-12(11)21)5-14(28)13-7-26-16(29)8-25-13;;/h3-6,10,18H,7-8,11H2,1-2H3,(H2,28,30);2-6,9,17H,7-8,10H2,1H3,(H2,26,28);2-4,6,8,16,29H,5,7,9H2,1H3,(H2,26,28);2-6,9,17H,7-8,10H2,1H3,(H2,26,28);3-6,10,16H,7-8H2,1-2H3,(H2,25,28);3-5,8-9,15H,6-7H2,1-2H3,(H2,24,27);2-4,7-8,15H,5-6,9H2,1H3,(H2,24,27)(H,26,29);2*1H4/t18-,22+;17-,20+;16-,20+;17-,20+;16-,19-;15-,18-;15-,19+;;/m0000000../s1
InChIKeyNKLWKAQRYQQAJL-DJPDABOFSA-N
MW3143.03 g/mol
LogP26.32
Rot. Bonds40

About 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane

6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane (PubChem CID 159806552) has the molecular formula C142H136BrCl3F26N26O16 and a molecular weight of 3143.03 g/mol. Its IUPAC name is 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane.

Molecular Properties

Compound Name6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane
PubChem CID159806552
Molecular FormulaC142H136BrCl3F26N26O16
Molecular Weight3143.03 g/mol
Exact Mass3138.85
IUPAC Name6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane
SMILESC.C.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2nc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3c[nH]c(=O)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ncc(O)cc3Cl)ccc2F)N=C(N)O1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)C[C@@H](C(C)(F)F)OC(N)=N2)c1
InChIInChI=1S/C22H20F4N4O2.C20H18BrF4N3O2.C20H18ClF4N3O3.C20H18ClF4N3O2.C20H18F3N5O2.C19H18ClF3N4O2.C19H18F4N4O3.2CH4/c1-12-5-14(9-27)10-29-19(12)17(31)7-13-3-4-16(24)15(6-13)22(11-23)8-18(21(2,25)26)32-20(28)30-22;1-19(24,25)17-8-20(10-22,28-18(26)30-17)13-6-11(2-4-14(13)23)7-16(29)15-5-3-12(21)9-27-15;1-19(24,25)16-7-20(9-22,28-18(26)31-16)12-4-10(2-3-14(12)23)5-15(30)17-13(21)6-11(29)8-27-17;1-19(24,25)17-8-20(10-22,28-18(26)30-17)13-6-11(2-4-14(13)23)7-16(29)15-5-3-12(21)9-27-15;1-19(8-16(20(2,22)23)30-18(25)28-19)17-13(21)5-4-12(27-17)7-15(29)14-6-3-11(9-24)10-26-14;1-18(7-15(19(2,22)23)29-17(24)27-18)12-5-10(8-26-16(12)21)6-14(28)13-4-3-11(20)9-25-13;1-18(22,23)15-6-19(9-20,27-17(24)30-15)11-4-10(2-3-12(11)21)5-14(28)13-7-26-16(29)8-25-13;;/h3-6,10,18H,7-8,11H2,1-2H3,(H2,28,30);2-6,9,17H,7-8,10H2,1H3,(H2,26,28);2-4,6,8,16,29H,5,7,9H2,1H3,(H2,26,28);2-6,9,17H,7-8,10H2,1H3,(H2,26,28);3-6,10,16H,7-8H2,1-2H3,(H2,25,28);3-5,8-9,15H,6-7H2,1-2H3,(H2,24,27);2-4,7-8,15H,5-6,9H2,1H3,(H2,24,27)(H,26,29);2*1H4/t18-,22+;17-,20+;16-,20+;17-,20+;16-,19-;15-,18-;15-,19+;;/m0000000../s1
InChIKeyNKLWKAQRYQQAJL-DJPDABOFSA-N
XLogP26.32
TPSA669.44 Ų
H-Bond Donors9
H-Bond Acceptors41
Rotatable Bonds40
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003143.03
LogP ≤ 526.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane?
The IUPAC name of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane (CID 159806552) is 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane.
What is the SMILES notation for 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane?
The canonical SMILES for 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane is C.C.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)cnc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2nc(CC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3c[nH]c(=O)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](CF)(c2cc(CC(=O)c3ncc(O)cc3Cl)ccc2F)N=C(N)O1.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@]2(CF)C[C@@H](C(C)(F)F)OC(N)=N2)c1.
What is the InChIKey of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane?
The InChIKey is NKLWKAQRYQQAJL-DJPDABOFSA-N. The full InChI is InChI=1S/C22H20F4N4O2.C20H18BrF4N3O2.C20H18ClF4N3O3.C20H18ClF4N3O2.C20H18F3N5O2.C19H18ClF3N4O2.C19H18F4N4O3.2CH4/c1-12-5-14(9-27)10-29-19(12)17(31)7-13-3-4-16(24)15(6-13)22(11-23)8-18(21(2,25)26)32-20(28)30-22;1-19(24,25)17-8-20(10-22,28-18(26)30-17)13-6-11(2-4-14(13)23)7-16(29)15-5-3-12(21)9-27-15;1-19(24,25)16-7-20(9-22,28-18(26)31-16)12-4-10(2-3-14(12)23)5-15(30)17-13(21)6-11(29)8-27-17;1-19(24,25)17-8-20(10-22,28-18(26)30-17)13-6-11(2-4-14(13)23)7-16(29)15-5-3-12(21)9-27-15;1-19(8-16(20(2,22)23)30-18(25)28-19)17-13(21)5-4-12(27-17)7-15(29)14-6-3-11(9-24)10-26-14;1-18(7-15(19(2,22)23)29-17(24)27-18)12-5-10(8-26-16(12)21)6-14(28)13-4-3-11(20)9-25-13;1-18(22,23)15-6-19(9-20,27-17(24)30-15)11-4-10(2-3-12(11)21)5-14(28)13-7-26-16(29)8-25-13;;/h3-6,10,18H,7-8,11H2,1-2H3,(H2,28,30);2-6,9,17H,7-8,10H2,1H3,(H2,26,28);2-4,6,8,16,29H,5,7,9H2,1H3,(H2,26,28);2-6,9,17H,7-8,10H2,1H3,(H2,26,28);3-6,10,16H,7-8H2,1-2H3,(H2,25,28);3-5,8-9,15H,6-7H2,1-2H3,(H2,24,27);2-4,7-8,15H,5-6,9H2,1H3,(H2,24,27)(H,26,29);2*1H4/t18-,22+;17-,20+;16-,20+;17-,20+;16-,19-;15-,18-;15-,19+;;/m0000000../s1.
What are the key properties of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane?
6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane has a molecular weight of 3143.03 g/mol, XLogP of 26.32, 40 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;5-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]acetyl]-1H-pyrazin-2-one;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-bromo-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(3-chloro-5-hydroxy-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;6-[2-[6-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]pyridine-3-carbonitrile;2-[5-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-chloro-2-pyridinyl)ethanone;methane is sourced from PubChem (CID 159806552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).