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

C18H17F4N5O3 — CID 158617654

About 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

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 (PubChem CID 158617654) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158617654
• Molecular Formula: C18H17F4N5O3
• Molecular Weight: 427.36 g/mol
• Exact Mass: 427.13
• IUPAC Name: 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
• SMILES: COc1cnc(C(=O)Cc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1
• InChI: InChI=1S/C18H17F4N5O3/c1-17(5-13(18(20,21)22)30-16(23)27-17)10-3-9(6-26-15(10)19)4-12(28)11-7-25-14(29-2)8-24-11/h3,6-8,13H,4-5H2,1-2H3,(H2,23,27)/t13-,17-/m0/s1
• InChIKey: HXOXYNQXGOFTJN-GUYCJALGSA-N
• XLogP: 2.33
• TPSA: 112.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.36
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cnc(C(=O)Cc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1.

What is the InChIKey of 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?

The InChIKey is HXOXYNQXGOFTJN-GUYCJALGSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-17(5-13(18(20,21)22)30-16(23)27-17)10-3-9(6-26-15(10)19)4-12(28)11-7-25-14(29-2)8-24-11/h3,6-8,13H,4-5H2,1-2H3,(H2,23,27)/t13-,17-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 427.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158617654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).