2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

C19H16F2IN5O2 — CID 170369537

About 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide

2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (PubChem CID 170369537) has the molecular formula C19H16F2IN5O2 and a molecular weight of 511.27 g/mol. Its IUPAC name is 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
• PubChem CID: 170369537
• Molecular Formula: C19H16F2IN5O2
• Molecular Weight: 511.27 g/mol
• Exact Mass: 511.03
• IUPAC Name: 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide
• SMILES: CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)cc1-c1cc(F)cc(I)c1
• InChI: InChI=1S/C19H16F2IN5O2/c1-10(2)18-14(11-3-12(20)5-13(22)4-11)6-17(29)27(26-18)8-16(28)25-19-15(21)7-23-9-24-19/h3-7,9-10H,8H2,1-2H3,(H,23,24,25,28)
• InChIKey: RPKMFPOQZMSMKD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.27
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?

The IUPAC name of 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide (CID 170369537) is 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide.

What is the SMILES notation for 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?

The canonical SMILES for 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is CC(C)c1nn(CC(=O)Nc2ncncc2F)c(=O)cc1-c1cc(F)cc(I)c1.

What is the InChIKey of 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?

The InChIKey is RPKMFPOQZMSMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2IN5O2/c1-10(2)18-14(11-3-12(20)5-13(22)4-11)6-17(29)27(26-18)8-16(28)25-19-15(21)7-23-9-24-19/h3-7,9-10H,8H2,1-2H3,(H,23,24,25,28).

What are the key properties of 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide?

2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide has a molecular weight of 511.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-fluoro-5-iodophenyl)-6-oxo-3-propan-2-ylpyridazin-1-yl]-N-(5-fluoropyrimidin-4-yl)acetamide is sourced from PubChem (CID 170369537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).