5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide

C44H49N11O4 — CID 166739225

About 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166739225) has the molecular formula C44H49N11O4 and a molecular weight of 795.95 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166739225
• Molecular Formula: C44H49N11O4
• Molecular Weight: 795.95 g/mol
• Exact Mass: 795.40
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)cn4)cc23)ccc1N[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C44H49N11O4/c1-26-22-30(10-13-35(26)47-27(2)48-42(58)40-50-43(59-53-40)44(3,4)5)38-34-23-31(24-46-39(34)52-51-38)36-14-11-32(25-45-36)55-20-18-54(19-21-55)17-16-28-6-8-29(9-7-28)33-12-15-37(56)49-41(33)57/h6-11,13-14,22-25,27,33,47H,12,15-21H2,1-5H3,(H,48,58)(H,46,51,52)(H,49,56,57)/t27-,33?/m1/s1
• InChIKey: LZRFLVGHSBKYEM-KOBZZRQBSA-N
• XLogP: 5.75
• TPSA: 187.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.95
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166739225) is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CCc6ccc(C7CCC(=O)NC7=O)cc6)CC5)cn4)cc23)ccc1N[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is LZRFLVGHSBKYEM-KOBZZRQBSA-N. The full InChI is InChI=1S/C44H49N11O4/c1-26-22-30(10-13-35(26)47-27(2)48-42(58)40-50-43(59-53-40)44(3,4)5)38-34-23-31(24-46-39(34)52-51-38)36-14-11-32(25-45-36)55-20-18-54(19-21-55)17-16-28-6-8-29(9-7-28)33-12-15-37(56)49-41(33)57/h6-11,13-14,22-25,27,33,47H,12,15-21H2,1-5H3,(H,48,58)(H,46,51,52)(H,49,56,57)/t27-,33?/m1/s1.

What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 795.95 g/mol, XLogP of 5.75, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylanilino]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166739225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).