ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H19F4N5O5S — CID 142589603

About ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589603) has the molecular formula C20H19F4N5O5S and a molecular weight of 517.46 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 142589603
• Molecular Formula: C20H19F4N5O5S
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.10
• IUPAC Name: ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3CC(C)CC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12
• InChI: InChI=1S/C20H19F4N5O5S/c1-3-33-19(30)14-9-26-29-5-4-16(27-17(14)29)28-10-11(2)6-15(28)13-7-12(21)8-25-18(13)34-35(31,32)20(22,23)24/h4-5,7-9,11,15H,3,6,10H2,1-2H3
• InChIKey: VTKCMUXNVLTLCA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 115.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589603) is ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC(C)CC3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.

What is the InChIKey of ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is VTKCMUXNVLTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O5S/c1-3-33-19(30)14-9-26-29-5-4-16(27-17(14)29)28-10-11(2)6-15(28)13-7-12(21)8-25-18(13)34-35(31,32)20(22,23)24/h4-5,7-9,11,15H,3,6,10H2,1-2H3.

What are the key properties of ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]-4-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).