N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide

C22H18F6N4O3 — CID 123477293

About N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide (PubChem CID 123477293) has the molecular formula C22H18F6N4O3 and a molecular weight of 500.40 g/mol. Its IUPAC name is N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
• PubChem CID: 123477293
• Molecular Formula: C22H18F6N4O3
• Molecular Weight: 500.40 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide
• SMILES: CC#CCOc1ccc(C(=O)Nc2cc(F)c(F)c(C3(CF)CC(C(F)(F)F)OC(N)=N3)c2)nc1
• InChI: InChI=1S/C22H18F6N4O3/c1-2-3-6-34-13-4-5-16(30-10-13)19(33)31-12-7-14(18(25)15(24)8-12)21(11-23)9-17(22(26,27)28)35-20(29)32-21/h4-5,7-8,10,17H,6,9,11H2,1H3,(H2,29,32)(H,31,33)
• InChIKey: BWAGQZRQEBCFMS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 98.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide (CID 123477293) is N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide is CC#CCOc1ccc(C(=O)Nc2cc(F)c(F)c(C3(CF)CC(C(F)(F)F)OC(N)=N3)c2)nc1.

What is the InChIKey of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

The InChIKey is BWAGQZRQEBCFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O3/c1-2-3-6-34-13-4-5-16(30-10-13)19(33)31-12-7-14(18(25)15(24)8-12)21(11-23)9-17(22(26,27)28)35-20(29)32-21/h4-5,7-8,10,17H,6,9,11H2,1H3,(H2,29,32)(H,31,33).

What are the key properties of N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide?

N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide has a molecular weight of 500.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-but-2-ynoxypyridine-2-carboxamide is sourced from PubChem (CID 123477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).