4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

C22H25F4N5O4 — CID 163802837

About 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide

4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 163802837) has the molecular formula C22H25F4N5O4 and a molecular weight of 499.47 g/mol. Its IUPAC name is 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 163802837
• Molecular Formula: C22H25F4N5O4
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.18
• IUPAC Name: 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(OCC(F)(F)C(F)(F)CO)nn23)ccc1C(N)=O
• InChI: InChI=1S/C22H25F4N5O4/c1-12-6-13(4-5-14(12)18(27)33)16-8-28-19-15(29-9-20(2,3)34)7-17(30-31(16)19)35-11-22(25,26)21(23,24)10-32/h4-8,29,32,34H,9-11H2,1-3H3,(H2,27,33)
• InChIKey: NGMRUAWEMGJGKE-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 135.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The IUPAC name of 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 163802837) is 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The canonical SMILES for 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(OCC(F)(F)C(F)(F)CO)nn23)ccc1C(N)=O.

What is the InChIKey of 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

The InChIKey is NGMRUAWEMGJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O4/c1-12-6-13(4-5-14(12)18(27)33)16-8-28-19-15(29-9-20(2,3)34)7-17(30-31(16)19)35-11-22(25,26)21(23,24)10-32/h4-8,29,32,34H,9-11H2,1-3H3,(H2,27,33).

What are the key properties of 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 499.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(2-hydroxy-2-methylpropyl)amino]-6-(2,2,3,3-tetrafluoro-4-hydroxybutoxy)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 163802837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).