[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C19H18F4N4O5 — CID 155863813

About [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155863813) has the molecular formula C19H18F4N4O5 and a molecular weight of 458.37 g/mol. Its IUPAC name is [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155863813
• Molecular Formula: C19H18F4N4O5
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.12
• IUPAC Name: [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC2(C1)OCCC2COc1ncccc1F
• InChI: InChI=1S/C17H17FN4O3.C2HF3O2/c18-14-2-1-5-19-15(14)24-9-13-4-7-25-17(13)10-22(11-17)16(23)12-3-6-20-21-8-12;3-2(4,5)1(6)7/h1-3,5-6,8,13H,4,7,9-11H2;(H,6,7)
• InChIKey: KUGMNGIYXPLCMQ-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155863813) is [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CC2(C1)OCCC2COc1ncccc1F.

What is the InChIKey of [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is KUGMNGIYXPLCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3.C2HF3O2/c18-14-2-1-5-19-15(14)24-9-13-4-7-25-17(13)10-22(11-17)16(23)12-3-6-20-21-8-12;3-2(4,5)1(6)7/h1-3,5-6,8,13H,4,7,9-11H2;(H,6,7).

What are the key properties of [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?

[8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(3-fluoro-2-pyridinyl)oxymethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).