3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile

C25H20F2N4O3 — CID 67241717

About 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile

3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile (PubChem CID 67241717) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
• PubChem CID: 67241717
• Molecular Formula: C25H20F2N4O3
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.15
• IUPAC Name: 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
• SMILES: CC(C)(C#N)COc1cc(F)c2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2
• InChI: InChI=1S/C25H20F2N4O3/c1-24(2,11-28)12-32-15-9-18-21(19(26)10-15)34-20-6-5-14(16-4-3-7-30-22(16)27)8-17(20)25(18)13-33-23(29)31-25/h3-10H,12-13H2,1-2H3,(H2,29,31)
• InChIKey: PWVFRMRXGSKGKW-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile?

The IUPAC name of 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile (CID 67241717) is 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile.

What is the SMILES notation for 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile?

The canonical SMILES for 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile is CC(C)(C#N)COc1cc(F)c2c(c1)C1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2.

What is the InChIKey of 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile?

The InChIKey is PWVFRMRXGSKGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-24(2,11-28)12-32-15-9-18-21(19(26)10-15)34-20-6-5-14(16-4-3-7-30-22(16)27)8-17(20)25(18)13-33-23(29)31-25/h3-10H,12-13H2,1-2H3,(H2,29,31).

What are the key properties of 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile?

3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile has a molecular weight of 462.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 67241717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).