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

C20H19F3N4O5S — CID 58029591

IUPACbenzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C20H19F3N4O5S/c21-20(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/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2/t16-/m0/s1
InChIKeyCAYRSRVLVZPALT-INIZCTEOSA-N
MW484.46 g/mol
LogP3.82
Rot. Bonds5

About benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)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 (PubChem CID 58029591) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID58029591
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Namebenzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C20H19F3N4O5S/c21-20(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/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2/t16-/m0/s1
InChIKeyCAYRSRVLVZPALT-INIZCTEOSA-N
XLogP3.82
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (CID 58029591) is benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.
What is the InChIKey of benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is CAYRSRVLVZPALT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c21-20(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/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)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 has a molecular weight of 484.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58029591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).