6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid

C20H26ClF3N4O5Si — CID 175531251

About 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid

6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid (PubChem CID 175531251) has the molecular formula C20H26ClF3N4O5Si and a molecular weight of 522.98 g/mol. Its IUPAC name is 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
• PubChem CID: 175531251
• Molecular Formula: C20H26ClF3N4O5Si
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.13
• IUPAC Name: 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
• SMILES: CC(Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H26ClF3N4O5Si/c1-12(10-27-15(21)6-5-13(17(27)29)19(31)32)26-14-9-25-28(11-33-7-8-34(2,3)4)18(30)16(14)20(22,23)24/h5-6,9,12,26H,7-8,10-11H2,1-4H3,(H,31,32)
• InChIKey: ZDFBMVUZPUTYQL-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 115.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?

The IUPAC name of 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid (CID 175531251) is 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid is CC(Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?

The InChIKey is ZDFBMVUZPUTYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF3N4O5Si/c1-12(10-27-15(21)6-5-13(17(27)29)19(31)32)26-14-9-25-28(11-33-7-8-34(2,3)4)18(30)16(14)20(22,23)24/h5-6,9,12,26H,7-8,10-11H2,1-4H3,(H,31,32).

What are the key properties of 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid?

6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid has a molecular weight of 522.98 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175531251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).