tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C26H28F2N6O5 — CID 137018626

About tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018626) has the molecular formula C26H28F2N6O5 and a molecular weight of 542.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137018626
• Molecular Formula: C26H28F2N6O5
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.21
• IUPAC Name: tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: COc1c(F)cc(Cc2nnc(-c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)o2)cc1F
• InChI: InChI=1S/C26H28F2N6O5/c1-26(2,3)39-25(36)33-7-5-15(6-8-33)19-12-20(35)30-23-16(13-29-34(19)23)24-32-31-21(38-24)11-14-9-17(27)22(37-4)18(28)10-14/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,30,35)
• InChIKey: AGDBEZTUVLJHCU-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018626) is tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is COc1c(F)cc(Cc2nnc(-c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)o2)cc1F.

What is the InChIKey of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is AGDBEZTUVLJHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O5/c1-26(2,3)39-25(36)33-7-5-15(6-8-33)19-12-20(35)30-23-16(13-29-34(19)23)24-32-31-21(38-24)11-14-9-17(27)22(37-4)18(28)10-14/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,30,35).

What are the key properties of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 542.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).