[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C20H23F3N4O5 — CID 155859778

About [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155859778) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155859778
• Molecular Formula: C20H23F3N4O5
• Molecular Weight: 456.42 g/mol
• Exact Mass: 456.16
• IUPAC Name: [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(COC2CCOC3(C2)CN(C(=O)c2ccn[nH]2)C3)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N4O3.C2HF3O2/c1-13-3-2-4-14(20-13)10-24-15-6-8-25-18(9-15)11-22(12-18)17(23)16-5-7-19-21-16;3-2(4,5)1(6)7/h2-5,7,15H,6,8-12H2,1H3,(H,19,21);(H,6,7)
• InChIKey: BKWNANQMAOZIQF-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.42
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155859778) is [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cccc(COC2CCOC3(C2)CN(C(=O)c2ccn[nH]2)C3)n1.O=C(O)C(F)(F)F.

What is the InChIKey of [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is BKWNANQMAOZIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.C2HF3O2/c1-13-3-2-4-14(20-13)10-24-15-6-8-25-18(9-15)11-22(12-18)17(23)16-5-7-19-21-16;3-2(4,5)1(6)7/h2-5,7,15H,6,8-12H2,1H3,(H,19,21);(H,6,7).

What are the key properties of [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?

[8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(6-methyl-2-pyridinyl)methoxy]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155859778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).