5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid

C24H19ClF4N6O4S — CID 91439326

About 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid (PubChem CID 91439326) has the molecular formula C24H19ClF4N6O4S and a molecular weight of 598.97 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid
• PubChem CID: 91439326
• Molecular Formula: C24H19ClF4N6O4S
• Molecular Weight: 598.97 g/mol
• Exact Mass: 598.08
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid
• SMILES: CS(C)(=O)=CCOc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O
• InChI: InChI=1S/C24H19ClF4N6O4S/c1-40(2,38)8-7-39-21-15(22(36)37)9-13(11-30-21)16-12-31-23(32-14-3-4-18(26)17(25)10-14)33-20(16)35-6-5-19(34-35)24(27,28)29/h3-6,8-12H,7H2,1-2H3,(H,36,37)(H,31,32,33)
• InChIKey: WFMJSGAWUNTRQL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 132.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.97
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid (CID 91439326) is 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid is CS(C)(=O)=CCOc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)cc1C(=O)O.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid?

The InChIKey is WFMJSGAWUNTRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N6O4S/c1-40(2,38)8-7-39-21-15(22(36)37)9-13(11-30-21)16-12-31-23(32-14-3-4-18(26)17(25)10-14)33-20(16)35-6-5-19(34-35)24(27,28)29/h3-6,8-12H,7H2,1-2H3,(H,36,37)(H,31,32,33).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid?

5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid has a molecular weight of 598.97 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-[2-[dimethyl(oxo)-λ6-sulfanylidene]ethoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 91439326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).