5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide

C24H17F4N7O4 — CID 150033295

About 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide

5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide (PubChem CID 150033295) has the molecular formula C24H17F4N7O4 and a molecular weight of 543.44 g/mol. Its IUPAC name is 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
• PubChem CID: 150033295
• Molecular Formula: C24H17F4N7O4
• Molecular Weight: 543.44 g/mol
• Exact Mass: 543.13
• IUPAC Name: 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide
• SMILES: COc1ncc(-c2ccc3nc(NC(=O)CC#N)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C24H17F4N7O4/c1-38-23-16(22(37)30-10-13-8-15(2-3-17(13)25)39-24(26,27)28)9-14(11-31-23)18-4-5-20-32-19(12-35(20)34-18)33-21(36)6-7-29/h2-5,8-9,11-12H,6,10H2,1H3,(H,30,37)(H,33,36)
• InChIKey: DHSLFQOHEKUYLC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 143.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?

The IUPAC name of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide (CID 150033295) is 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide.

What is the SMILES notation for 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?

The canonical SMILES for 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(NC(=O)CC#N)cn3n2)cc1C(=O)NCc1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?

The InChIKey is DHSLFQOHEKUYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N7O4/c1-38-23-16(22(37)30-10-13-8-15(2-3-17(13)25)39-24(26,27)28)9-14(11-31-23)18-4-5-20-32-19(12-35(20)34-18)33-21(36)6-7-29/h2-5,8-9,11-12H,6,10H2,1H3,(H,30,37)(H,33,36).

What are the key properties of 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide?

5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 543.44 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2-cyanoacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 150033295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).