S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate

C25H23F3N4O4S2 — CID 24899489

About S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate

S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (PubChem CID 24899489) has the molecular formula C25H23F3N4O4S2 and a molecular weight of 564.61 g/mol. Its IUPAC name is S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.

Molecular Properties

• Compound Name: S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
• PubChem CID: 24899489
• Molecular Formula: C25H23F3N4O4S2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.11
• IUPAC Name: S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
• SMILES: CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)Sc5ccc(F)cc5F)CC4)ncnc32)c(F)c1
• InChI: InChI=1S/C25H23F3N4O4S2/c1-38(34,35)17-3-4-21(19(27)13-17)32-11-8-18-23(32)29-14-30-24(18)36-16-6-9-31(10-7-16)25(33)37-22-5-2-15(26)12-20(22)28/h2-5,12-14,16H,6-11H2,1H3
• InChIKey: HLNLDEFVGFXNNL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 92.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?

The IUPAC name of S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (CID 24899489) is S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.

What is the SMILES notation for S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?

The canonical SMILES for S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)Sc5ccc(F)cc5F)CC4)ncnc32)c(F)c1.

What is the InChIKey of S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?

The InChIKey is HLNLDEFVGFXNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S2/c1-38(34,35)17-3-4-21(19(27)13-17)32-11-8-18-23(32)29-14-30-24(18)36-16-6-9-31(10-7-16)25(33)37-22-5-2-15(26)12-20(22)28/h2-5,12-14,16H,6-11H2,1H3.

What are the key properties of S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?

S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate has a molecular weight of 564.61 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2,4-difluorophenyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is sourced from PubChem (CID 24899489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).