5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide

C24H20F4N6O3 — CID 155074098

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074098) has the molecular formula C24H20F4N6O3 and a molecular weight of 517.46 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide
• PubChem CID: 155074098
• Molecular Formula: C24H20F4N6O3
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.16
• IUPAC Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide
• SMILES: [2H]C(C)(NC(=O)c1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1C)c1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C24H20F4N6O3/c1-12-18(23(36)30-13(2)17-9-16(4-5-19(17)25)37-24(26,27)28)8-15(10-29-12)20-6-7-22-32-21(31-14(3)35)11-34(22)33-20/h4-11,13H,1-3H3,(H,30,36)(H,31,35)/i13D
• InChIKey: HBLIJLAULCIWLO-YSOHJTORSA-N
• XLogP: 4.59
• TPSA: 110.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?

The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide (CID 155074098) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?

The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide is [2H]C(C)(NC(=O)c1cc(-c2ccc3nc(NC(C)=O)cn3n2)cnc1C)c1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?

The InChIKey is HBLIJLAULCIWLO-YSOHJTORSA-N. The full InChI is InChI=1S/C24H20F4N6O3/c1-12-18(23(36)30-13(2)17-9-16(4-5-19(17)25)37-24(26,27)28)8-15(10-29-12)20-6-7-22-32-21(31-14(3)35)11-34(22)33-20/h4-11,13H,1-3H3,(H,30,36)(H,31,35)/i13D.

What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide?

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 4.59, 6 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)-N-[1-deuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).