5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide

C25H20ClF4N5O2 — CID 155074233

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide (PubChem CID 155074233) has the molecular formula C25H20ClF4N5O2 and a molecular weight of 533.91 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide
• PubChem CID: 155074233
• Molecular Formula: C25H20ClF4N5O2
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.12
• IUPAC Name: 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide
• SMILES: CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(C(F)(F)F)cc(Cl)c4F)c(C)cc3C)ccc2n1
• InChI: InChI=1S/C25H20ClF4N5O2/c1-12-6-13(2)18(24(37)31-10-15-7-16(25(28,29)30)8-19(26)23(15)27)9-17(12)20-4-5-22-33-21(32-14(3)36)11-35(22)34-20/h4-9,11H,10H2,1-3H3,(H,31,37)(H,32,36)
• InChIKey: IRFSAJHEZAFFSD-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide?

The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide (CID 155074233) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide.

What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide?

The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide is CC(=O)Nc1cn2nc(-c3cc(C(=O)NCc4cc(C(F)(F)F)cc(Cl)c4F)c(C)cc3C)ccc2n1.

What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide?

The InChIKey is IRFSAJHEZAFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O2/c1-12-6-13(2)18(24(37)31-10-15-7-16(25(28,29)30)8-19(26)23(15)27)9-17(12)20-4-5-22-33-21(32-14(3)36)11-35(22)34-20/h4-9,11H,10H2,1-3H3,(H,31,37)(H,32,36).

What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide?

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide has a molecular weight of 533.91 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 155074233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).