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

C47H53FN12O4 — CID 166069800

About 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166069800) has the molecular formula C47H53FN12O4 and a molecular weight of 869.02 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166069800
• Molecular Formula: C47H53FN12O4
• Molecular Weight: 869.02 g/mol
• Exact Mass: 868.43
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(F)c7)CC6)CC5)cn4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C47H53FN12O4/c1-28-22-31(6-9-35(28)29(2)51-44(62)43-53-45(64-56-43)47(3,4)5)41-36-23-32(25-50-42(36)55-54-41)38-10-7-34(26-49-38)59-20-18-57(19-21-59)27-30-12-15-58(16-13-30)33-8-11-39(37(48)24-33)60-17-14-40(61)52-46(60)63/h6-11,22-26,29-30H,12-21,27H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63)/t29-/m1/s1
• InChIKey: WRWKVODQOLPTQH-GDLZYMKVSA-N
• XLogP: 6.79
• TPSA: 181.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.02
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166069800) is 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(F)c7)CC6)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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is WRWKVODQOLPTQH-GDLZYMKVSA-N. The full InChI is InChI=1S/C47H53FN12O4/c1-28-22-31(6-9-35(28)29(2)51-44(62)43-53-45(64-56-43)47(3,4)5)41-36-23-32(25-50-42(36)55-54-41)38-10-7-34(26-49-38)59-20-18-57(19-21-59)27-30-12-15-58(16-13-30)33-8-11-39(37(48)24-33)60-17-14-40(61)52-46(60)63/h6-11,22-26,29-30H,12-21,27H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63)/t29-/m1/s1.

What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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 869.02 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 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-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-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 166069800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).