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;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]pyridine-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-methoxypyrazin-2-yl)ethanone

C104H93Cl2F20N19O11 — CID 158058775

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;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]pyridine-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-methoxypyrazin-2-yl)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;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]pyridine-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-methoxypyrazin-2-yl)ethanone (PubChem CID 158058775) has the molecular formula C104H93Cl2F20N19O11 and a molecular weight of 2235.88 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;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]pyridine-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-methoxypyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 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;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]pyridine-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-methoxypyrazin-2-yl)ethanone
• PubChem CID: 158058775
• Molecular Formula: C104H93Cl2F20N19O11
• Molecular Weight: 2235.88 g/mol
• Exact Mass: 2233.64
• IUPAC Name: 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;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]pyridine-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-methoxypyrazin-2-yl)ethanone
• SMILES: CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O1.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.Cc1cc(C#N)cnc1C(=O)Cc1cc(F)c(F)c([C@]2(C)C[C@@H](C(C)(F)F)OC(N)=N2)c1
• InChI: InChI=1S/C22H20F4N4O2.C21H17ClF4N4O2.C21H18F4N4O2.C20H18ClF4N3O2.C20H20F4N4O3/c1-11-4-13(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;1-20(8-17(21(2,24)25)31-19(27)29-20)13-5-12(6-14(22)18(13)23)7-16(30)15-4-3-11(9-26)10-28-15;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/h4-6,10,17H,7-8H2,1-3H3,(H2,28,30);3-5,9,16H,6-7H2,1-2H3,(H2,28,30);3-6,10,17H,7-8H2,1-2H3,(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)/t17-,21-;16-,20-;17-,20-;16-,19-;15-,19-/m00000/s1
• InChIKey: FKJSTVMDEQWVFP-XRLBZORCSA-N
• XLogP: 19.43
• TPSA: 481.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2235.88
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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;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]pyridine-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-methoxypyrazin-2-yl)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;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]pyridine-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-methoxypyrazin-2-yl)ethanone (CID 158058775) 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;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]pyridine-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-methoxypyrazin-2-yl)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;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]pyridine-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-methoxypyrazin-2-yl)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;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]pyridine-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-methoxypyrazin-2-yl)ethanone is CC(F)(F)[C@@H]1C[C@@](C)(c2cc(CC(=O)c3ccc(C#N)cn3)cc(F)c2F)N=C(N)O1.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.Cc1cc(C#N)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;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]pyridine-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-methoxypyrazin-2-yl)ethanone?

The InChIKey is FKJSTVMDEQWVFP-XRLBZORCSA-N. The full InChI is InChI=1S/C22H20F4N4O2.C21H17ClF4N4O2.C21H18F4N4O2.C20H18ClF4N3O2.C20H20F4N4O3/c1-11-4-13(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;1-20(8-17(21(2,24)25)31-19(27)29-20)13-5-12(6-14(22)18(13)23)7-16(30)15-4-3-11(9-26)10-28-15;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/h4-6,10,17H,7-8H2,1-3H3,(H2,28,30);3-5,9,16H,6-7H2,1-2H3,(H2,28,30);3-6,10,17H,7-8H2,1-2H3,(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)/t17-,21-;16-,20-;17-,20-;16-,19-;15-,19-/m00000/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;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]pyridine-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-methoxypyrazin-2-yl)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;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]pyridine-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-methoxypyrazin-2-yl)ethanone has a molecular weight of 2235.88 g/mol, XLogP of 19.43, 26 rotatable bonds, 5 hydrogen bond donors, and 30 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;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]pyridine-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-methoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 158058775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).