methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

C24H26F3N5O3 — CID 170340055

About methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate

methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (PubChem CID 170340055) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• PubChem CID: 170340055
• Molecular Formula: C24H26F3N5O3
• Molecular Weight: 489.50 g/mol
• Exact Mass: 489.20
• IUPAC Name: methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate
• SMILES: CCC(c1ccc(F)cc1)C(N)c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1
• InChI: InChI=1S/C24H26F3N5O3/c1-3-17(14-4-6-15(25)7-5-14)20(28)18-11-32-19(30-18)9-8-16(31-32)10-23(22(34)35-2)12-24(26,27)13-29-21(23)33/h4-9,11,17,20H,3,10,12-13,28H2,1-2H3,(H,29,33)
• InChIKey: NFWJYPGNIVXCLQ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.50
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The IUPAC name of methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate (CID 170340055) is methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate.

What is the SMILES notation for methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The canonical SMILES for methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is CCC(c1ccc(F)cc1)C(N)c1cn2nc(CC3(C(=O)OC)CC(F)(F)CNC3=O)ccc2n1.

What is the InChIKey of methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

The InChIKey is NFWJYPGNIVXCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-3-17(14-4-6-15(25)7-5-14)20(28)18-11-32-19(30-18)9-8-16(31-32)10-23(22(34)35-2)12-24(26,27)13-29-21(23)33/h4-9,11,17,20H,3,10,12-13,28H2,1-2H3,(H,29,33).

What are the key properties of methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate?

methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[1-amino-2-(4-fluorophenyl)butyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-5,5-difluoro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 170340055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).