2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one

C23H26F3N5O3 — CID 66598164

About 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one

2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one (PubChem CID 66598164) has the molecular formula C23H26F3N5O3 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 66598164
• Molecular Formula: C23H26F3N5O3
• Molecular Weight: 477.49 g/mol
• Exact Mass: 477.20
• IUPAC Name: 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one
• SMILES: CC(C)(O)C(=O)N1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
• InChI: InChI=1S/C23H26F3N5O3/c1-22(2,33)21(32)30-10-8-15(9-11-30)13-27-19-6-7-20-28-14-18(31(20)29-19)16-4-3-5-17(12-16)34-23(24,25)26/h3-7,12,14-15,33H,8-11,13H2,1-2H3,(H,27,29)
• InChIKey: FPOOBLUDOKRHTK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.49
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one (CID 66598164) is 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one is CC(C)(O)C(=O)N1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.

What is the InChIKey of 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one?

The InChIKey is FPOOBLUDOKRHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c1-22(2,33)21(32)30-10-8-15(9-11-30)13-27-19-6-7-20-28-14-18(31(20)29-19)16-4-3-5-17(12-16)34-23(24,25)26/h3-7,12,14-15,33H,8-11,13H2,1-2H3,(H,27,29).

What are the key properties of 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one?

2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 477.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-methyl-1-[4-[[[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 66598164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).