4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H14ClF6N5O — CID 123561486

About 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 123561486) has the molecular formula C20H14ClF6N5O and a molecular weight of 489.81 g/mol. Its IUPAC name is 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 123561486
• Molecular Formula: C20H14ClF6N5O
• Molecular Weight: 489.81 g/mol
• Exact Mass: 489.08
• IUPAC Name: 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: NC1=NC(CF)(c2cc(Nc3ncc(F)c4cc(Cl)cnc34)ccc2F)CC(C(F)(F)F)O1
• InChI: InChI=1S/C20H14ClF6N5O/c21-9-3-11-14(24)7-30-17(16(11)29-6-9)31-10-1-2-13(23)12(4-10)19(8-22)5-15(20(25,26)27)33-18(28)32-19/h1-4,6-7,15H,5,8H2,(H2,28,32)(H,30,31)
• InChIKey: JHWNFAOXAHDKHT-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 85.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 123561486) is 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=NC(CF)(c2cc(Nc3ncc(F)c4cc(Cl)cnc34)ccc2F)CC(C(F)(F)F)O1.

What is the InChIKey of 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is JHWNFAOXAHDKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF6N5O/c21-9-3-11-14(24)7-30-17(16(11)29-6-9)31-10-1-2-13(23)12(4-10)19(8-22)5-15(20(25,26)27)33-18(28)32-19/h1-4,6-7,15H,5,8H2,(H2,28,32)(H,30,31).

What are the key properties of 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 489.81 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3-chloro-5-fluoro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 123561486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).