6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane

C41H41F10N11O5 — CID 158881564

About 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane

6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane (PubChem CID 158881564) has the molecular formula C41H41F10N11O5 and a molecular weight of 957.83 g/mol. Its IUPAC name is 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane
• PubChem CID: 158881564
• Molecular Formula: C41H41F10N11O5
• Molecular Weight: 957.83 g/mol
• Exact Mass: 957.31
• IUPAC Name: 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane
• SMILES: C.C.C[C@]1(c2nc(N)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]2F)n1.Cc1cc(C#N)cnc1C(=O)O
• InChI: InChI=1S/C20H16F5N5O2.C11H11F5N4O.C8H6N2O2.2CH4/c1-9-5-10(7-26)8-28-14(9)13(31)6-11-3-4-12(21)16(29-11)19(2)15(22)17(20(23,24)25)32-18(27)30-19;1-10(7-4(12)2-3-5(17)19-7)6(13)8(11(14,15)16)21-9(18)20-10;1-5-2-6(3-9)4-10-7(5)8(11)12;;/h3-5,8,15,17H,6H2,1-2H3,(H2,27,30);2-3,6,8H,1H3,(H2,17,19)(H2,18,20);2,4H,1H3,(H,11,12);2*1H4/t15-,17-,19-;6-,8-,10-;;;/m00.../s1
• InChIKey: JDBYRDWUGQBOLU-MMRRTORBSA-N
• XLogP: 6.91
• TPSA: 274.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.83
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane?

The IUPAC name of 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane (CID 158881564) is 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane.

What is the SMILES notation for 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane?

The canonical SMILES for 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane is C.C.C[C@]1(c2nc(N)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F.Cc1cc(C#N)cnc1C(=O)Cc1ccc(F)c([C@@]2(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]2F)n1.Cc1cc(C#N)cnc1C(=O)O.

What is the InChIKey of 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane?

The InChIKey is JDBYRDWUGQBOLU-MMRRTORBSA-N. The full InChI is InChI=1S/C20H16F5N5O2.C11H11F5N4O.C8H6N2O2.2CH4/c1-9-5-10(7-26)8-28-14(9)13(31)6-11-3-4-12(21)16(29-11)19(2)15(22)17(20(23,24)25)32-18(27)30-19;1-10(7-4(12)2-3-5(17)19-7)6(13)8(11(14,15)16)21-9(18)20-10;1-5-2-6(3-9)4-10-7(5)8(11)12;;/h3-5,8,15,17H,6H2,1-2H3,(H2,27,30);2-3,6,8H,1H3,(H2,17,19)(H2,18,20);2,4H,1H3,(H,11,12);2*1H4/t15-,17-,19-;6-,8-,10-;;;/m00.../s1.

What are the key properties of 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane?

6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane has a molecular weight of 957.83 g/mol, XLogP of 6.91, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[6-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]acetyl]-5-methylpyridine-3-carbonitrile;(4R,5R,6S)-4-(6-amino-3-fluoro-2-pyridinyl)-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;5-cyano-3-methylpyridine-2-carboxylic acid;methane is sourced from PubChem (CID 158881564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).