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

C25H19F6N5O — CID 90380057

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

(4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-5-fluoro-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90380057) has the molecular formula C25H19F6N5O and a molecular weight of 519.45 g/mol. Its IUPAC name is (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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: (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-5-fluoro-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 90380057
• Molecular Formula: C25H19F6N5O
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.15
• IUPAC Name: (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-5-fluoro-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: NC1=N[C@](CF)(c2cc(Nc3ncc(F)c4cc(C#CC5CC5)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C25H19F6N5O/c26-12-24(9-20(25(29,30)31)37-23(32)36-24)17-8-15(5-6-18(17)27)35-22-21-16(19(28)11-34-22)7-14(10-33-21)4-3-13-1-2-13/h5-8,10-11,13,20H,1-2,9,12H2,(H2,32,36)(H,34,35)/t20-,24+/m0/s1
• InChIKey: NFBLCWCDSNPHRU-GBXCKJPGSA-N
• XLogP: 5.24
• TPSA: 85.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	5.24
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 (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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 (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-5-fluoro-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90380057) is (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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 (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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 (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-5-fluoro-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is NC1=N[C@](CF)(c2cc(Nc3ncc(F)c4cc(C#CC5CC5)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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 NFBLCWCDSNPHRU-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H19F6N5O/c26-12-24(9-20(25(29,30)31)37-23(32)36-24)17-8-15(5-6-18(17)27)35-22-21-16(19(28)11-34-22)7-14(10-33-21)4-3-13-1-2-13/h5-8,10-11,13,20H,1-2,9,12H2,(H2,32,36)(H,34,35)/t20-,24+/m0/s1.

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

(4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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 519.45 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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 90380057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).