3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide

C25H20F5N5O4 — CID 155606953

About 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 155606953) has the molecular formula C25H20F5N5O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide
• PubChem CID: 155606953
• Molecular Formula: C25H20F5N5O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 552.16
• IUPAC Name: 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide
• SMILES: [2H]C([2H])([2H])[C@@H](NC(=O)c1c(OC)ccc(-c2ccc3nc(NC(C)=O)cn3n2)c1F)c1cc(OC(F)(F)F)ccc1F
• InChI: InChI=1S/C25H20F5N5O4/c1-12(16-10-14(4-6-17(16)26)39-25(28,29)30)31-24(37)22-19(38-3)8-5-15(23(22)27)18-7-9-21-33-20(32-13(2)36)11-35(21)34-18/h4-12H,1-3H3,(H,31,37)(H,32,36)/t12-/m1/s1/i1D3
• InChIKey: RAYAIAZIJCOQJA-LBBMYNEISA-N
• XLogP: 5.03
• TPSA: 106.85 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	552.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 155606953) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide.

What is the SMILES notation for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide is [2H]C([2H])([2H])[C@@H](NC(=O)c1c(OC)ccc(-c2ccc3nc(NC(C)=O)cn3n2)c1F)c1cc(OC(F)(F)F)ccc1F.

What is the InChIKey of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

The InChIKey is RAYAIAZIJCOQJA-LBBMYNEISA-N. The full InChI is InChI=1S/C25H20F5N5O4/c1-12(16-10-14(4-6-17(16)26)39-25(28,29)30)31-24(37)22-19(38-3)8-5-15(23(22)27)18-7-9-21-33-20(32-13(2)36)11-35(21)34-18/h4-12H,1-3H3,(H,31,37)(H,32,36)/t12-/m1/s1/i1D3.

What are the key properties of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide?

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 552.47 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-6-methoxy-N-[(1R)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 155606953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).