2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone

C22H19F5N4O3 — CID 159205323

About 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone

2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone (PubChem CID 159205323) has the molecular formula C22H19F5N4O3 and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
• PubChem CID: 159205323
• Molecular Formula: C22H19F5N4O3
• Molecular Weight: 482.41 g/mol
• Exact Mass: 482.14
• IUPAC Name: 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone
• SMILES: CC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]3F)c2)cn1
• InChI: InChI=1S/C22H19F5N4O3/c1-3-4-7-33-17-11-29-15(10-30-17)16(32)9-12-5-6-14(23)13(8-12)21(2)18(24)19(22(25,26)27)34-20(28)31-21/h5-6,8,10-11,18-19H,7,9H2,1-2H3,(H2,28,31)/t18-,19-,21+/m0/s1
• InChIKey: KPUQUYZNBDRDFH-IRFCIJBXSA-N
• XLogP: 3.27
• TPSA: 99.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?

The IUPAC name of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone (CID 159205323) is 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone.

What is the SMILES notation for 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?

The canonical SMILES for 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone is CC#CCOc1cnc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)O[C@H](C(F)(F)F)[C@@H]3F)c2)cn1.

What is the InChIKey of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?

The InChIKey is KPUQUYZNBDRDFH-IRFCIJBXSA-N. The full InChI is InChI=1S/C22H19F5N4O3/c1-3-4-7-33-17-11-29-15(10-30-17)16(32)9-12-5-6-14(23)13(8-12)21(2)18(24)19(22(25,26)27)34-20(28)31-21/h5-6,8,10-11,18-19H,7,9H2,1-2H3,(H2,28,31)/t18-,19-,21+/m0/s1.

What are the key properties of 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone?

2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone has a molecular weight of 482.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-but-2-ynoxypyrazin-2-yl)ethanone is sourced from PubChem (CID 159205323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).