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

C25H20F5N5O — CID 90373138

About (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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)-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90373138) has the molecular formula C25H20F5N5O and a molecular weight of 501.46 g/mol. Its IUPAC name is (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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)-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 90373138
• Molecular Formula: C25H20F5N5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.16
• IUPAC Name: (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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(Nc3nccc4cc(C#CC5CC5)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C25H20F5N5O/c26-13-24(11-20(25(28,29)30)36-23(31)35-24)18-10-17(5-6-19(18)27)34-22-21-16(7-8-32-22)9-15(12-33-21)4-3-14-1-2-14/h5-10,12,14,20H,1-2,11,13H2,(H2,31,35)(H,32,34)/t20-,24+/m0/s1
• InChIKey: ZQMBZFBSBQLNJQ-GBXCKJPGSA-N
• XLogP: 5.10
• TPSA: 85.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	5.10
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)-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)-1,7-naphthyridin-8-yl]amino]-2-fluorophenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90373138) is (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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)-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)-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(Nc3nccc4cc(C#CC5CC5)cnc34)ccc2F)C[C@@H](C(F)(F)F)O1.

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

The InChIKey is ZQMBZFBSBQLNJQ-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H20F5N5O/c26-13-24(11-20(25(28,29)30)36-23(31)35-24)18-10-17(5-6-19(18)27)34-22-21-16(7-8-32-22)9-15(12-33-21)4-3-14-1-2-14/h5-10,12,14,20H,1-2,11,13H2,(H2,31,35)(H,32,34)/t20-,24+/m0/s1.

What are the key properties of (4S,6S)-4-[5-[[3-(2-cyclopropylethynyl)-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)-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 501.46 g/mol, XLogP of 5.10, 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)-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 90373138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).