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

C24H30F2N6O4 — CID 137018294

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

tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018294) has the molecular formula C24H30F2N6O4 and a molecular weight of 504.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137018294
• Molecular Formula: C24H30F2N6O4
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.23
• IUPAC Name: tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(C5CCC(F)(F)CC5)n4)cnn23)CC1
• InChI: InChI=1S/C24H30F2N6O4/c1-23(2,3)35-22(34)31-10-6-14(7-11-31)17-12-18(33)28-20-16(13-27-32(17)20)19-29-21(36-30-19)15-4-8-24(25,26)9-5-15/h12-15H,4-11H2,1-3H3,(H,28,33)
• InChIKey: SPXNDBPFBGHNDM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018294) is tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-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-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4noc(C5CCC(F)(F)CC5)n4)cnn23)CC1.

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

The InChIKey is SPXNDBPFBGHNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O4/c1-23(2,3)35-22(34)31-10-6-14(7-11-31)17-12-18(33)28-20-16(13-27-32(17)20)19-29-21(36-30-19)15-4-8-24(25,26)9-5-15/h12-15H,4-11H2,1-3H3,(H,28,33).

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

tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).