N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C22H19ClFN5O2SSi — CID 86718338

About N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 86718338) has the molecular formula C22H19ClFN5O2SSi and a molecular weight of 500.03 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• PubChem CID: 86718338
• Molecular Formula: C22H19ClFN5O2SSi
• Molecular Weight: 500.03 g/mol
• Exact Mass: 499.07
• IUPAC Name: N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
• SMILES: C[Si](C)(C)C#Cc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nn12
• InChI: InChI=1S/C22H19ClFN5O2SSi/c1-33(2,3)11-10-17-14-25-21-9-8-19(27-29(17)21)15-12-20(22(23)26-13-15)28-32(30,31)18-6-4-16(24)5-7-18/h4-9,12-14,28H,1-3H3
• InChIKey: YHNCSFOQSPDTRE-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 86718338) is N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is C[Si](C)(C)C#Cc1cnc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nn12.

What is the InChIKey of N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

The InChIKey is YHNCSFOQSPDTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2SSi/c1-33(2,3)11-10-17-14-25-21-9-8-19(27-29(17)21)15-12-20(22(23)26-13-15)28-32(30,31)18-6-4-16(24)5-7-18/h4-9,12-14,28H,1-3H3.

What are the key properties of N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?

N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 500.03 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[3-(2-trimethylsilylethynyl)imidazo[1,2-b]pyridazin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 86718338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).