8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O6 — CID 155840559

About 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840559) has the molecular formula C23H26F6N4O6 and a molecular weight of 568.47 g/mol. Its IUPAC name is 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840559
• Molecular Formula: C23H26F6N4O6
• Molecular Weight: 568.47 g/mol
• Exact Mass: 568.18
• IUPAC Name: 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCCC2CCOC3(C2)CN(c2ncccn2)C3)nc1
• InChI: InChI=1S/C19H24N4O2.2C2HF3O2/c1-2-7-20-17(4-1)13-24-10-5-16-6-11-25-19(12-16)14-23(15-19)18-21-8-3-9-22-18;2*3-2(4,5)1(6)7/h1-4,7-9,16H,5-6,10-15H2;2*(H,6,7)
• InChIKey: SCTOPCSUCXWFBV-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155840559) is 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COCCC2CCOC3(C2)CN(c2ncccn2)C3)nc1.

What is the InChIKey of 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SCTOPCSUCXWFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2.2C2HF3O2/c1-2-7-20-17(4-1)13-24-10-5-16-6-11-25-19(12-16)14-23(15-19)18-21-8-3-9-22-18;2*3-2(4,5)1(6)7/h1-4,7-9,16H,5-6,10-15H2;2*(H,6,7).

What are the key properties of 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.47 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(pyridin-2-ylmethoxy)ethyl]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).