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

C24H18F5N5O4 — CID 166931505

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

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide (PubChem CID 166931505) has the molecular formula C24H18F5N5O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide.

Molecular Properties

• Compound Name: 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide
• PubChem CID: 166931505
• Molecular Formula: C24H18F5N5O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.13
• IUPAC Name: 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide
• SMILES: CC(=O)Nc1cn2nc(-c3ccc(O)c(C(=O)NC(C)c4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1
• InChI: InChI=1S/C24H18F5N5O4/c1-11(15-9-13(3-5-16(15)25)38-24(27,28)29)30-23(37)21-18(36)7-4-14(22(21)26)17-6-8-20-32-19(31-12(2)35)10-34(20)33-17/h3-11,36H,1-2H3,(H,30,37)(H,31,35)
• InChIKey: ULKWURCKZBOUAP-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 117.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide?

The IUPAC name of 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide (CID 166931505) is 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide.

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

The canonical SMILES for 3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide is CC(=O)Nc1cn2nc(-c3ccc(O)c(C(=O)NC(C)c4cc(OC(F)(F)F)ccc4F)c3F)ccc2n1.

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

The InChIKey is ULKWURCKZBOUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O4/c1-11(15-9-13(3-5-16(15)25)38-24(27,28)29)30-23(37)21-18(36)7-4-14(22(21)26)17-6-8-20-32-19(31-12(2)35)10-34(20)33-17/h3-11,36H,1-2H3,(H,30,37)(H,31,35).

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

3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-fluoro-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide has a molecular weight of 535.43 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 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-N-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]-6-hydroxybenzamide is sourced from PubChem (CID 166931505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).