3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C48H54FN11O4 — CID 170165092

About 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 170165092) has the molecular formula C48H54FN11O4 and a molecular weight of 868.03 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 170165092
• Molecular Formula: C48H54FN11O4
• Molecular Weight: 868.03 g/mol
• Exact Mass: 867.43
• IUPAC Name: 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1C(C)NC(=O)c1nc(C(C)(C)C)no1
• InChI: InChI=1S/C48H54FN11O4/c1-29-24-38(40(49)26-37(29)30(2)51-44(62)45-53-46(56-64-45)48(3,4)5)42-39-25-33(27-50-43(39)55-54-42)32-6-8-34(9-7-32)59-22-20-57(21-23-59)28-31-14-17-58(18-15-31)35-10-12-36(13-11-35)60-19-16-41(61)52-47(60)63/h6-13,24-27,30-31H,14-23,28H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63)
• InChIKey: LHPNSECLNYKNFZ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 168.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.03
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 170165092) is 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c(F)cc1C(C)NC(=O)c1nc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is LHPNSECLNYKNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54FN11O4/c1-29-24-38(40(49)26-37(29)30(2)51-44(62)45-53-46(56-64-45)48(3,4)5)42-39-25-33(27-50-43(39)55-54-42)32-6-8-34(9-7-32)59-22-20-57(21-23-59)28-31-14-17-58(18-15-31)35-10-12-36(13-11-35)60-19-16-41(61)52-47(60)63/h6-13,24-27,30-31H,14-23,28H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63).

What are the key properties of 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 868.03 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 170165092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).