6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone

C125H113Cl3F27N21O14 — CID 160927289

IUPAC6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone
SMILESCC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ncc(C#N)cc3Cl)cc(F)c2F)N=C(N)O1.COc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(C)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.COc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1.Cc1cc(C#N)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(C)(F)F)OC(N)=N2)c1.Cc1cc(C(F)F)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(C)(F)F)OC(N)=N2)c1
InChIInChI=1S/C22H21F6N3O2.C22H20F4N4O2.C21H17ClF4N4O2.C20H17ClF5N3O3.C20H18ClF4N3O2.C20H20F4N4O3/c1-10-4-12(19(25)26)9-30-18(10)15(32)7-11-5-13(17(24)14(23)6-11)21(2)8-16(22(3,27)28)33-20(29)31-21;1-11-4-13(9-27)10-29-19(11)16(31)7-12-5-14(18(24)15(23)6-12)21(2)8-17(22(3,25)26)32-20(28)30-21;1-20(7-16(21(2,25)26)32-19(28)30-20)12-3-10(5-14(23)17(12)24)6-15(31)18-13(22)4-11(8-27)9-29-18;1-19(7-15(20(24,25)26)32-18(27)29-19)11-3-9(4-13(22)16(11)23)5-14(30)17-12(21)6-10(31-2)8-28-17;1-19(8-16(20(2,24)25)30-18(26)28-19)12-5-10(6-13(22)17(12)23)7-15(29)14-4-3-11(21)9-27-14;1-19(7-15(20(2,23)24)31-18(25)28-19)11-4-10(5-12(21)17(11)22)6-14(29)13-8-27-16(30-3)9-26-13/h4-6,9,16,19H,7-8H2,1-3H3,(H2,29,31);4-6,10,17H,7-8H2,1-3H3,(H2,28,30);3-5,9,16H,6-7H2,1-2H3,(H2,28,30);3-4,6,8,15H,5,7H2,1-2H3,(H2,27,29);3-6,9,16H,7-8H2,1-2H3,(H2,26,28);4-5,8-9,15H,6-7H2,1-3H3,(H2,25,28)/t16-,21-;17-,21-;16-,20-;15-,19-;16-,19-;15-,19-/m000000/s1
InChIKeySSUQPXARSOJUMX-ZFZSLFSBSA-N
MW2752.72 g/mol
LogP25.13
Rot. Bonds32

About 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone

6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone (PubChem CID 160927289) has the molecular formula C125H113Cl3F27N21O14 and a molecular weight of 2752.72 g/mol. Its IUPAC name is 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone
PubChem CID160927289
Molecular FormulaC125H113Cl3F27N21O14
Molecular Weight2752.72 g/mol
Exact Mass2749.74
IUPAC Name6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone
SMILESCC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ncc(C#N)cc3Cl)cc(F)c2F)N=C(N)O1.COc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(C)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.COc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1.Cc1cc(C#N)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(C)(F)F)OC(N)=N2)c1.Cc1cc(C(F)F)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(C)(F)F)OC(N)=N2)c1
InChIInChI=1S/C22H21F6N3O2.C22H20F4N4O2.C21H17ClF4N4O2.C20H17ClF5N3O3.C20H18ClF4N3O2.C20H20F4N4O3/c1-10-4-12(19(25)26)9-30-18(10)15(32)7-11-5-13(17(24)14(23)6-11)21(2)8-16(22(3,27)28)33-20(29)31-21;1-11-4-13(9-27)10-29-19(11)16(31)7-12-5-14(18(24)15(23)6-12)21(2)8-17(22(3,25)26)32-20(28)30-21;1-20(7-16(21(2,25)26)32-19(28)30-20)12-3-10(5-14(23)17(12)24)6-15(31)18-13(22)4-11(8-27)9-29-18;1-19(7-15(20(24,25)26)32-18(27)29-19)11-3-9(4-13(22)16(11)23)5-14(30)17-12(21)6-10(31-2)8-28-17;1-19(8-16(20(2,24)25)30-18(26)28-19)12-5-10(6-13(22)17(12)23)7-15(29)14-4-3-11(21)9-27-14;1-19(7-15(20(2,23)24)31-18(25)28-19)11-4-10(5-12(21)17(11)22)6-14(29)13-8-27-16(30-3)9-26-13/h4-6,9,16,19H,7-8H2,1-3H3,(H2,29,31);4-6,10,17H,7-8H2,1-3H3,(H2,28,30);3-5,9,16H,6-7H2,1-2H3,(H2,28,30);3-4,6,8,15H,5,7H2,1-2H3,(H2,27,29);3-6,9,16H,7-8H2,1-2H3,(H2,26,28);4-5,8-9,15H,6-7H2,1-3H3,(H2,25,28)/t16-,21-;17-,21-;16-,20-;15-,19-;16-,19-;15-,19-/m000000/s1
InChIKeySSUQPXARSOJUMX-ZFZSLFSBSA-N
XLogP25.13
TPSA544.35 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds32
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002752.72
LogP ≤ 525.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Analyze 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethoxy)-3-methyl-2-pyridinyl]ethanone
CID 157408110
2-[5-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-6-fluoro-3-pyridinyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158617654
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 78322708
N-[3-[2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-3-chloro-5-methoxypyridine-2-carboxamide
CID 123608530
2-[3-[(4S,6R)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 159424151
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-(difluoromethyl)-3-methylpyridine-2-carboxamide
CID 78323012
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 71667731
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(trifluoromethoxy)-2-pyridinyl]ethanone
CID 146911257
2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethanone
CID 161449620
2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-(fluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-but-2-ynoxy-2-pyridinyl)ethanone
CID 157250697
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 71667733
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 71667594

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone (CID 160927289) is 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone is CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(Cl)cn3)cc(F)c2F)N=C(N)O1.CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ncc(C#N)cc3Cl)cc(F)c2F)N=C(N)O1.COc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(C)C[C@@H](C(C)(F)F)OC(N)=N3)c2)cn1.COc1cnc(C(=O)Cc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c(Cl)c1.Cc1cc(C#N)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(C)(F)F)OC(N)=N2)c1.Cc1cc(C(F)F)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)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-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone?
The InChIKey is SSUQPXARSOJUMX-ZFZSLFSBSA-N. The full InChI is InChI=1S/C22H21F6N3O2.C22H20F4N4O2.C21H17ClF4N4O2.C20H17ClF5N3O3.C20H18ClF4N3O2.C20H20F4N4O3/c1-10-4-12(19(25)26)9-30-18(10)15(32)7-11-5-13(17(24)14(23)6-11)21(2)8-16(22(3,27)28)33-20(29)31-21;1-11-4-13(9-27)10-29-19(11)16(31)7-12-5-14(18(24)15(23)6-12)21(2)8-17(22(3,25)26)32-20(28)30-21;1-20(7-16(21(2,25)26)32-19(28)30-20)12-3-10(5-14(23)17(12)24)6-15(31)18-13(22)4-11(8-27)9-29-18;1-19(7-15(20(24,25)26)32-18(27)29-19)11-3-9(4-13(22)16(11)23)5-14(30)17-12(21)6-10(31-2)8-28-17;1-19(8-16(20(2,24)25)30-18(26)28-19)12-5-10(6-13(22)17(12)23)7-15(29)14-4-3-11(21)9-27-14;1-19(7-15(20(2,23)24)31-18(25)28-19)11-4-10(5-12(21)17(11)22)6-14(29)13-8-27-16(30-3)9-26-13/h4-6,9,16,19H,7-8H2,1-3H3,(H2,29,31);4-6,10,17H,7-8H2,1-3H3,(H2,28,30);3-5,9,16H,6-7H2,1-2H3,(H2,28,30);3-4,6,8,15H,5,7H2,1-2H3,(H2,27,29);3-6,9,16H,7-8H2,1-2H3,(H2,26,28);4-5,8-9,15H,6-7H2,1-3H3,(H2,25,28)/t16-,21-;17-,21-;16-,20-;15-,19-;16-,19-;15-,19-/m000000/s1.
What are the key properties of 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone?
6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone has a molecular weight of 2752.72 g/mol, XLogP of 25.13, 32 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-chloropyridine-3-carbonitrile;6-[2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]acetyl]-5-methylpyridine-3-carbonitrile;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-[5-(difluoromethyl)-3-methyl-2-pyridinyl]ethanone;2-[3-[(4S,6S)-2-amino-6-(1,1-difluoroethyl)-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone;2-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-1-(3-chloro-5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 160927289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).