tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

C22H24F4N6O5 — CID 123430918

About tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate

tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (PubChem CID 123430918) has the molecular formula C22H24F4N6O5 and a molecular weight of 528.46 g/mol. Its IUPAC name is tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• PubChem CID: 123430918
• Molecular Formula: C22H24F4N6O5
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.17
• IUPAC Name: tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
• SMILES: COc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(C(F)(F)F)OC(NC(=O)OC(C)(C)C)=N3)n2)cn1
• InChI: InChI=1S/C22H24F4N6O5/c1-20(2,3)37-19(34)31-18-32-21(4,8-13(36-18)22(24,25)26)16-11(23)6-7-14(29-16)30-17(33)12-9-28-15(35-5)10-27-12/h6-7,9-10,13H,8H2,1-5H3,(H,29,30,33)(H,31,32,34)
• InChIKey: OPIPYOHVMUIWGQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 136.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate (CID 123430918) is tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is COc1cnc(C(=O)Nc2ccc(F)c(C3(C)CC(C(F)(F)F)OC(NC(=O)OC(C)(C)C)=N3)n2)cn1.

What is the InChIKey of tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

The InChIKey is OPIPYOHVMUIWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N6O5/c1-20(2,3)37-19(34)31-18-32-21(4,8-13(36-18)22(24,25)26)16-11(23)6-7-14(29-16)30-17(33)12-9-28-15(35-5)10-27-12/h6-7,9-10,13H,8H2,1-5H3,(H,29,30,33)(H,31,32,34).

What are the key properties of tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate?

tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate has a molecular weight of 528.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-fluoro-6-[(5-methoxypyrazine-2-carbonyl)amino]-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate is sourced from PubChem (CID 123430918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).