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

C20H19F3N4O5S — CID 87080131

IUPAC2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1(Cc1ccccc1)c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C20H19F3N4O5S/c21-20(22,23)33(30,31)32-17-8-11-27-16(24-17)12-15(25-27)19(13-14-6-2-1-3-7-14)9-4-5-10-26(19)18(28)29/h1-3,6-8,11-12H,4-5,9-10,13H2,(H,28,29)
InChIKeyFLYLCTOAWAPOAI-UHFFFAOYSA-N
MW484.46 g/mol
LogP3.56
Rot. Bonds5

About 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid

2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid (PubChem CID 87080131) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
PubChem CID87080131
Molecular FormulaC20H19F3N4O5S
Molecular Weight484.46 g/mol
Exact Mass484.10
IUPAC Name2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1(Cc1ccccc1)c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
InChIInChI=1S/C20H19F3N4O5S/c21-20(22,23)33(30,31)32-17-8-11-27-16(24-17)12-15(25-27)19(13-14-6-2-1-3-7-14)9-4-5-10-26(19)18(28)29/h1-3,6-8,11-12H,4-5,9-10,13H2,(H,28,29)
InChIKeyFLYLCTOAWAPOAI-UHFFFAOYSA-N
XLogP3.56
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid (CID 87080131) is 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCCCC1(Cc1ccccc1)c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.
What is the InChIKey of 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
The InChIKey is FLYLCTOAWAPOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c21-20(22,23)33(30,31)32-17-8-11-27-16(24-17)12-15(25-27)19(13-14-6-2-1-3-7-14)9-4-5-10-26(19)18(28)29/h1-3,6-8,11-12H,4-5,9-10,13H2,(H,28,29).
What are the key properties of 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid?
2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid has a molecular weight of 484.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87080131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).