2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid

C17H23F5N4O3 — CID 118744562

About 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid

2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 118744562) has the molecular formula C17H23F5N4O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid
• PubChem CID: 118744562
• Molecular Formula: C17H23F5N4O3
• Molecular Weight: 426.39 g/mol
• Exact Mass: 426.17
• IUPAC Name: 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(N2CCC3(CN(CCO)CCC3(F)F)C2)nn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22F2N4O.C2HF3O2/c1-12-2-3-13(19-18-12)21-7-4-14(11-21)10-20(8-9-22)6-5-15(14,16)17;3-2(4,5)1(6)7/h2-3,22H,4-11H2,1H3;(H,6,7)
• InChIKey: XKGXLSJNGNVBNI-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 89.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.39
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid (CID 118744562) is 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCC3(CN(CCO)CCC3(F)F)C2)nn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid?

The InChIKey is XKGXLSJNGNVBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4O.C2HF3O2/c1-12-2-3-13(19-18-12)21-7-4-14(11-21)10-20(8-9-22)6-5-15(14,16)17;3-2(4,5)1(6)7/h2-3,22H,4-11H2,1H3;(H,6,7).

What are the key properties of 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid?

2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 426.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,6-difluoro-2-(6-methylpyridazin-3-yl)-2,9-diazaspiro[4.5]decan-9-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).