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

C46H51FN12O4 — CID 166069894

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

3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069894) has the molecular formula C46H51FN12O4 and a molecular weight of 854.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166069894
• Molecular Formula: C46H51FN12O4
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.41
• IUPAC Name: 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(C)(C)c1noc(C(=O)NCc2ccc(-c3[nH]nc4ncc(-c5ccc(N6CCN(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cn5)cc34)cc2F)n1
• InChI: InChI=1S/C46H51FN12O4/c1-46(2,3)44-52-43(63-55-44)42(61)50-26-31-5-4-30(25-37(31)47)40-36-24-32(27-49-41(36)54-53-40)38-11-10-35(28-48-38)58-22-20-56(21-23-58)16-12-29-13-17-57(18-14-29)33-6-8-34(9-7-33)59-19-15-39(60)51-45(59)62/h4-11,24-25,27-29H,12-23,26H2,1-3H3,(H,50,61)(H,49,53,54)(H,51,60,62)
• InChIKey: BYRZIJIZQJAUKZ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 181.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069894) is 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3[nH]nc4ncc(-c5ccc(N6CCN(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cn5)cc34)cc2F)n1.

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

The InChIKey is BYRZIJIZQJAUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN12O4/c1-46(2,3)44-52-43(63-55-44)42(61)50-26-31-5-4-30(25-37(31)47)40-36-24-32(27-49-41(36)54-53-40)38-11-10-35(28-48-38)58-22-20-56(21-23-58)16-12-29-13-17-57(18-14-29)33-6-8-34(9-7-33)59-19-15-39(60)51-45(59)62/h4-11,24-25,27-29H,12-23,26H2,1-3H3,(H,50,61)(H,49,53,54)(H,51,60,62).

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

3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 854.99 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[5-[5-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166069894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).