7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C20H25F3N4O4 — CID 155838494

About 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155838494) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 155838494
• Molecular Formula: C20H25F3N4O4
• Molecular Weight: 442.44 g/mol
• Exact Mass: 442.18
• IUPAC Name: 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccc(CN2CCC3(CC(OCc4cccnc4)CO3)C2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4O2.C2HF3O2/c1-21-7-4-16(20-21)11-22-8-5-18(14-22)9-17(13-24-18)23-12-15-3-2-6-19-10-15;3-2(4,5)1(6)7/h2-4,6-7,10,17H,5,8-9,11-14H2,1H3;(H,6,7)
• InChIKey: FYSRCNXQPQKBMZ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155838494) is 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cn1ccc(CN2CCC3(CC(OCc4cccnc4)CO3)C2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is FYSRCNXQPQKBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.C2HF3O2/c1-21-7-4-16(20-21)11-22-8-5-18(14-22)9-17(13-24-18)23-12-15-3-2-6-19-10-15;3-2(4,5)1(6)7/h2-4,6-7,10,17H,5,8-9,11-14H2,1H3;(H,6,7).

What are the key properties of 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 442.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-methylpyrazol-3-yl)methyl]-3-(pyridin-3-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).