5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

C44H47N11O4 — CID 166069862

About 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166069862) has the molecular formula C44H47N11O4 and a molecular weight of 793.93 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166069862
• Molecular Formula: C44H47N11O4
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.38
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CC6CC5CN6CCc5ccc(N6CCC(=O)NC6=O)cc5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C44H47N11O4/c1-25-18-28(8-12-34(25)26(2)47-41(57)40-49-42(59-52-40)44(3,4)5)38-35-19-29(21-46-39(35)51-50-38)36-13-11-31(22-45-36)55-24-32-20-33(55)23-53(32)16-14-27-6-9-30(10-7-27)54-17-15-37(56)48-43(54)58/h6-13,18-19,21-22,26,32-33H,14-17,20,23-24H2,1-5H3,(H,47,57)(H,46,50,51)(H,48,56,58)/t26-,32?,33?/m1/s1
• InChIKey: OFSVSYLCQDFFEZ-HYLCKQMASA-N
• XLogP: 6.12
• TPSA: 178.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166069862) is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CC6CC5CN6CCc5ccc(N6CCC(=O)NC6=O)cc5)cn4)cc23)ccc1[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-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is OFSVSYLCQDFFEZ-HYLCKQMASA-N. The full InChI is InChI=1S/C44H47N11O4/c1-25-18-28(8-12-34(25)26(2)47-41(57)40-49-42(59-52-40)44(3,4)5)38-35-19-29(21-46-39(35)51-50-38)36-13-11-31(22-45-36)55-24-32-20-33(55)23-53(32)16-14-27-6-9-30(10-7-27)54-17-15-37(56)48-43(54)58/h6-13,18-19,21-22,26,32-33H,14-17,20,23-24H2,1-5H3,(H,47,57)(H,46,50,51)(H,48,56,58)/t26-,32?,33?/m1/s1.

What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 793.93 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[5-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166069862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).