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

IUPAC6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
SMILESCC(Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=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)
InChIKeyZDFBMVUZPUTYQL-UHFFFAOYSA-N
MW522.98 g/mol
LogP3.59
Rot. Bonds10

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 Name6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
PubChem CID175531251
Molecular FormulaC20H26ClF3N4O5Si
Molecular Weight522.98 g/mol
Exact Mass522.13
IUPAC Name6-chloro-2-oxo-1-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propyl]pyridine-3-carboxylic acid
SMILESCC(Cn1c(Cl)ccc(C(=O)O)c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=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)
InChIKeyZDFBMVUZPUTYQL-UHFFFAOYSA-N
XLogP3.59
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.98
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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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).