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

C48H52F2N10O4 — CID 163764421

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

3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 163764421) has the molecular formula C48H52F2N10O4 and a molecular weight of 871.01 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-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-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 163764421
• Molecular Formula: C48H52F2N10O4
• Molecular Weight: 871.01 g/mol
• Exact Mass: 870.41
• IUPAC Name: 3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-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(C6CCN(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)c(F)c8)CC7)CC6)cc5)cc34)cc2F)n1
• InChI: InChI=1S/C48H52F2N10O4/c1-48(2,3)46-54-45(64-57-46)44(62)52-27-34-9-8-33(25-38(34)49)42-37-24-35(28-51-43(37)56-55-42)31-6-4-30(5-7-31)32-15-19-58(20-16-32)18-12-29-13-21-59(22-14-29)36-10-11-40(39(50)26-36)60-23-17-41(61)53-47(60)63/h4-11,24-26,28-29,32H,12-23,27H2,1-3H3,(H,52,62)(H,51,55,56)(H,53,61,63)
• InChIKey: MAZVDNHWIPBHRG-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 165.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.01
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-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-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 163764421) is 3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-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-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-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-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-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(C6CCN(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)c(F)c8)CC7)CC6)cc5)cc34)cc2F)n1.

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

The InChIKey is MAZVDNHWIPBHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52F2N10O4/c1-48(2,3)46-54-45(64-57-46)44(62)52-27-34-9-8-33(25-38(34)49)42-37-24-35(28-51-43(37)56-55-42)31-6-4-30(5-7-31)32-15-19-58(20-16-32)18-12-29-13-21-59(22-14-29)36-10-11-40(39(50)26-36)60-23-17-41(61)53-47(60)63/h4-11,24-26,28-29,32H,12-23,27H2,1-3H3,(H,52,62)(H,51,55,56)(H,53,61,63).

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

3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 871.01 g/mol, XLogP of 8.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[5-[4-[1-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 163764421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).