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

C19H17F4N5O5S — CID 156622091

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

ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 156622091) has the molecular formula C19H17F4N5O5S and a molecular weight of 505.45 g/mol. Its IUPAC name is ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 156622091
• Molecular Formula: C19H17F4N5O5S
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.10
• IUPAC Name: ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: [2H]C1([2H])CC(c2cc(F)cnc2OS(=O)(=O)C(F)(F)F)N(c2ccn3ncc(C(=O)OCC)c3n2)C1
• InChI: InChI=1S/C19H17F4N5O5S/c1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23/h5,7-10,14H,2-4,6H2,1H3/i3D2
• InChIKey: SUTAECFYEPBWIM-SMZGMGDZSA-N
• XLogP: 3.01
• TPSA: 115.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	3.01
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-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 156622091) is ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

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

The canonical SMILES for ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is [2H]C1([2H])CC(c2cc(F)cnc2OS(=O)(=O)C(F)(F)F)N(c2ccn3ncc(C(=O)OCC)c3n2)C1.

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

The InChIKey is SUTAECFYEPBWIM-SMZGMGDZSA-N. The full InChI is InChI=1S/C19H17F4N5O5S/c1-2-32-18(29)13-10-25-28-7-5-15(26-16(13)28)27-6-3-4-14(27)12-8-11(20)9-24-17(12)33-34(30,31)19(21,22)23/h5,7-10,14H,2-4,6H2,1H3/i3D2.

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

ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 505.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4,4-dideuterio-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 156622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).