1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

C19H21F3N4O5 — CID 155865521

About 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid

1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865521) has the molecular formula C19H21F3N4O5 and a molecular weight of 442.39 g/mol. Its IUPAC name is 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155865521
• Molecular Formula: C19H21F3N4O5
• Molecular Weight: 442.39 g/mol
• Exact Mass: 442.15
• IUPAC Name: 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CC2(CC(OCc3cccnc3)CCO2)C1
• InChI: InChI=1S/C17H20N4O3.C2HF3O2/c22-16(15-3-6-19-20-15)21-11-17(12-21)8-14(4-7-24-17)23-10-13-2-1-5-18-9-13;3-2(4,5)1(6)7/h1-3,5-6,9,14H,4,7-8,10-12H2,(H,19,20);(H,6,7)
• InChIKey: NXFDOIPEPYXBSK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155865521) is 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccn[nH]1)N1CC2(CC(OCc3cccnc3)CCO2)C1.

What is the InChIKey of 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is NXFDOIPEPYXBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.C2HF3O2/c22-16(15-3-6-19-20-15)21-11-17(12-21)8-14(4-7-24-17)23-10-13-2-1-5-18-9-13;3-2(4,5)1(6)7/h1-3,5-6,9,14H,4,7-8,10-12H2,(H,19,20);(H,6,7).

What are the key properties of 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid?

1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.39 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-pyrazol-5-yl-[8-(pyridin-3-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).