2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

C20H22F7N3O5 — CID 155869371

About 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)

2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869371) has the molecular formula C20H22F7N3O5 and a molecular weight of 517.40 g/mol. Its IUPAC name is 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155869371
• Molecular Formula: C20H22F7N3O5
• Molecular Weight: 517.40 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCC2(C1)CN(C(=O)Cc1ccc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20FN3O.2C2HF3O2/c1-2-6-19-7-5-16(10-19)11-20(12-16)15(21)8-14-4-3-13(17)9-18-14;2*3-2(4,5)1(6)7/h2-4,9H,1,5-8,10-12H2;2*(H,6,7)
• InChIKey: XMXLCCQHJRWFPQ-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.40
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155869371) is 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCC2(C1)CN(C(=O)Cc1ccc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XMXLCCQHJRWFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O.2C2HF3O2/c1-2-6-19-7-5-16(10-19)11-20(12-16)15(21)8-14-4-3-13(17)9-18-14;2*3-2(4,5)1(6)7/h2-4,9H,1,5-8,10-12H2;2*(H,6,7).

What are the key properties of 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)?

2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).