2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

C20H23F3N6O4 — CID 137026230

IUPAC2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(=O)[nH]c3c(-c4nnc(CC(F)(F)F)o4)cnn23)CCN1C(=O)O
InChIInChI=1S/C20H23F3N6O4/c1-19(2,3)13-6-10(4-5-28(13)18(31)32)12-7-14(30)25-16-11(9-24-29(12)16)17-27-26-15(33-17)8-20(21,22)23/h7,9-10,13H,4-6,8H2,1-3H3,(H,25,30)(H,31,32)
InChIKeyZHSAWLBDIRZWHP-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.45
Rot. Bonds3

About 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137026230) has the molecular formula C20H23F3N6O4 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137026230
Molecular FormulaC20H23F3N6O4
Molecular Weight468.44 g/mol
Exact Mass468.17
IUPAC Name2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(=O)[nH]c3c(-c4nnc(CC(F)(F)F)o4)cnn23)CCN1C(=O)O
InChIInChI=1S/C20H23F3N6O4/c1-19(2,3)13-6-10(4-5-28(13)18(31)32)12-7-14(30)25-16-11(9-24-29(12)16)17-27-26-15(33-17)8-20(21,22)23/h7,9-10,13H,4-6,8H2,1-3H3,(H,25,30)(H,31,32)
InChIKeyZHSAWLBDIRZWHP-UHFFFAOYSA-N
XLogP3.45
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

US10118930, Example 289
CID 137018651
US10118930, Example 165
CID 137018489
US10118930, Example 174
CID 137018603
US10118930, Example 294
CID 137018646
US10118930, Example 177
CID 137018722
US10118930, Example 281
CID 137018733
US10118930, Example 295
CID 137026024
3-fluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025631
2,2-difluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025671
3,3,3-trifluoropropyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025830
2,2-difluoroethyl 7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 137025880
7-piperidin-4-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-5-one;hydrochloride
CID 137025936

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137026230) is 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2cc(=O)[nH]c3c(-c4nnc(CC(F)(F)F)o4)cnn23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is ZHSAWLBDIRZWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O4/c1-19(2,3)13-6-10(4-5-28(13)18(31)32)12-7-14(30)25-16-11(9-24-29(12)16)17-27-26-15(33-17)8-20(21,22)23/h7,9-10,13H,4-6,8H2,1-3H3,(H,25,30)(H,31,32).
What are the key properties of 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 468.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[5-oxo-3-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137026230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).