N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

C21H18F5N5O3 — CID 123794138

About N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide

N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (PubChem CID 123794138) has the molecular formula C21H18F5N5O3 and a molecular weight of 483.40 g/mol. Its IUPAC name is N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
• PubChem CID: 123794138
• Molecular Formula: C21H18F5N5O3
• Molecular Weight: 483.40 g/mol
• Exact Mass: 483.13
• IUPAC Name: N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide
• SMILES: CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OC(C(F)(F)F)C3F)c2)cn1
• InChI: InChI=1S/C21H18F5N5O3/c1-3-4-7-33-15-10-28-14(9-29-15)18(32)30-11-5-6-13(22)12(8-11)20(2)16(23)17(21(24,25)26)34-19(27)31-20/h5-6,8-10,16-17H,7H2,1-2H3,(H2,27,31)(H,30,32)
• InChIKey: SKCGDHGJXUAIDK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.40
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
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 N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?

The IUPAC name of N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide (CID 123794138) is N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide.

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

The canonical SMILES for N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is CC#CCOc1cnc(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OC(C(F)(F)F)C3F)c2)cn1.

What is the InChIKey of N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide?

The InChIKey is SKCGDHGJXUAIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N5O3/c1-3-4-7-33-15-10-28-14(9-29-15)18(32)30-11-5-6-13(22)12(8-11)20(2)16(23)17(21(24,25)26)34-19(27)31-20/h5-6,8-10,16-17H,7H2,1-2H3,(H2,27,31)(H,30,32).

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

N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide has a molecular weight of 483.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-but-2-ynoxypyrazine-2-carboxamide is sourced from PubChem (CID 123794138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).