azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane

C49H59F3N10O8S — CID 161189037

About azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane

azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane (PubChem CID 161189037) has the molecular formula C49H59F3N10O8S and a molecular weight of 1005.13 g/mol. Its IUPAC name is azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane.

Molecular Properties

• Compound Name: azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
• PubChem CID: 161189037
• Molecular Formula: C49H59F3N10O8S
• Molecular Weight: 1005.13 g/mol
• Exact Mass: 1004.42
• IUPAC Name: azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
• SMILES: C1CCOC1.C1CNC1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(N3CCC3)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
• InChI: InChI=1S/C22H25N5O2.C20H19F3N4O5S.C4H8O.C3H7N/c28-22(29-16-17-7-2-1-3-8-17)26-13-5-4-9-19(26)18-15-21-23-20(25-11-6-12-25)10-14-27(21)24-18;21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;1-2-4-5-3-1;1-2-4-3-1/h1-3,7-8,10,14-15,19H,4-6,9,11-13,16H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2;1-4H2;4H,1-3H2/t19-;16-;;/m00../s1
• InChIKey: UTLVSTFFBNDEAA-BMZCNWFTSA-N
• XLogP: 8.40
• TPSA: 187.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.13
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

The IUPAC name of azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane (CID 161189037) is azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane.

What is the SMILES notation for azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

The canonical SMILES for azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane is C1CCOC1.C1CNC1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(N3CCC3)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.

What is the InChIKey of azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

The InChIKey is UTLVSTFFBNDEAA-BMZCNWFTSA-N. The full InChI is InChI=1S/C22H25N5O2.C20H19F3N4O5S.C4H8O.C3H7N/c28-22(29-16-17-7-2-1-3-8-17)26-13-5-4-9-19(26)18-15-21-23-20(25-11-6-12-25)10-14-27(21)24-18;21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;1-2-4-5-3-1;1-2-4-3-1/h1-3,7-8,10,14-15,19H,4-6,9,11-13,16H2;1-3,6-7,9,11-12,16H,4-5,8,10,13H2;1-4H2;4H,1-3H2/t19-;16-;;/m00../s1.

What are the key properties of azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane has a molecular weight of 1005.13 g/mol, XLogP of 8.40, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;benzyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane is sourced from PubChem (CID 161189037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).