[3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C20H20F4N4O5 — CID 155842871

About [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842871) has the molecular formula C20H20F4N4O5 and a molecular weight of 472.40 g/mol. Its IUPAC name is [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155842871
• Molecular Formula: C20H20F4N4O5
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.14
• IUPAC Name: [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CC(Oc1ncccc1F)CO2
• InChI: InChI=1S/C18H19FN4O3.C2HF3O2/c19-15-2-1-6-20-16(15)26-14-10-18(25-12-14)4-8-23(9-5-18)17(24)13-3-7-21-22-11-13;3-2(4,5)1(6)7/h1-3,6-7,11,14H,4-5,8-10,12H2;(H,6,7)
• InChIKey: LYZZLQLOSFWTID-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155842871) is [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCC2(CC1)CC(Oc1ncccc1F)CO2.

What is the InChIKey of [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is LYZZLQLOSFWTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3.C2HF3O2/c19-15-2-1-6-20-16(15)26-14-10-18(25-12-14)4-8-23(9-5-18)17(24)13-3-7-21-22-11-13;3-2(4,5)1(6)7/h1-3,6-7,11,14H,4-5,8-10,12H2;(H,6,7).

What are the key properties of [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

[3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).