5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide

C27H25ClF2N6O3 — CID 155074081

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide (PubChem CID 155074081) has the molecular formula C27H25ClF2N6O3 and a molecular weight of 554.99 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 155074081
• Molecular Formula: C27H25ClF2N6O3
• Molecular Weight: 554.99 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide
• SMILES: CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NCc4cc(F)cc(F)c4OC(C)C4CCC4)c3)ccc2n1
• InChI: InChI=1S/C27H25ClF2N6O3/c1-14(16-4-3-5-16)39-25-18(8-19(29)10-21(25)30)12-32-27(38)20-9-17(11-31-26(20)28)22-6-7-24-34-23(33-15(2)37)13-36(24)35-22/h6-11,13-14,16H,3-5,12H2,1-2H3,(H,32,38)(H,33,37)
• InChIKey: UWFXLHQOXKERJW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.99
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide (CID 155074081) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(Cl)c(C(=O)NCc4cc(F)cc(F)c4OC(C)C4CCC4)c3)ccc2n1.

What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide?

The InChIKey is UWFXLHQOXKERJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O3/c1-14(16-4-3-5-16)39-25-18(8-19(29)10-21(25)30)12-32-27(38)20-9-17(11-31-26(20)28)22-6-7-24-34-23(33-15(2)37)13-36(24)35-22/h6-11,13-14,16H,3-5,12H2,1-2H3,(H,32,38)(H,33,37).

What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide?

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide has a molecular weight of 554.99 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-chloro-N-[[2-(1-cyclobutylethoxy)-3,5-difluorophenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155074081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).