[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid

C22H30F3N5O5 — CID 155857254

About [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid

[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155857254) has the molecular formula C22H30F3N5O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155857254
• Molecular Formula: C22H30F3N5O5
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.22
• IUPAC Name: [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: COCCN(C)CC1COC2(CCCN(C(=O)c3cnn4cccnc34)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N5O3.C2HF3O2/c1-23(9-10-27-2)13-16-11-20(28-14-16)5-3-7-24(15-20)19(26)17-12-22-25-8-4-6-21-18(17)25;3-2(4,5)1(6)7/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3;(H,6,7)
• InChIKey: FGVIOJCCVDRSGW-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155857254) is [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid is COCCN(C)CC1COC2(CCCN(C(=O)c3cnn4cccnc34)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is FGVIOJCCVDRSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3.C2HF3O2/c1-23(9-10-27-2)13-16-11-20(28-14-16)5-3-7-24(15-20)19(26)17-12-22-25-8-4-6-21-18(17)25;3-2(4,5)1(6)7/h4,6,8,12,16H,3,5,7,9-11,13-15H2,1-2H3;(H,6,7).

What are the key properties of [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid?

[3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 501.51 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-methoxyethyl(methyl)amino]methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).