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

C48H56FN11O4 — CID 157170297

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

3-tert-butyl-N-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 157170297) has the molecular formula C48H56FN11O4 and a molecular weight of 870.05 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-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-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 157170297
• Molecular Formula: C48H56FN11O4
• Molecular Weight: 870.05 g/mol
• Exact Mass: 869.45
• IUPAC Name: 3-tert-butyl-N-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC1CN(CCC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CCN1C1=CC=C(c2cnc3n[nH]c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c3c2)CC1
• InChI: InChI=1S/C48H56FN11O4/c1-30-29-57(19-15-31-16-20-58(21-17-31)36-11-13-38(14-12-36)60-22-18-41(61)52-47(60)63)23-24-59(30)37-9-7-32(8-10-37)35-25-39-42(54-55-43(39)50-28-35)33-5-6-34(40(49)26-33)27-51-44(62)45-53-46(56-64-45)48(2,3)4/h5-7,9,11-14,25-26,28,30-31H,8,10,15-24,27,29H2,1-4H3,(H,51,62)(H,50,54,55)(H,52,61,63)
• InChIKey: ANJPZLRIQKLBBB-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 168.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.05
LogP ≤ 5	7.19
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-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-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-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 157170297) is 3-tert-butyl-N-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-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-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-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-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC1CN(CCC2CCN(c3ccc(N4CCC(=O)NC4=O)cc3)CC2)CCN1C1=CC=C(c2cnc3n[nH]c(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c3c2)CC1.

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

The InChIKey is ANJPZLRIQKLBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56FN11O4/c1-30-29-57(19-15-31-16-20-58(21-17-31)36-11-13-38(14-12-36)60-22-18-41(61)52-47(60)63)23-24-59(30)37-9-7-32(8-10-37)35-25-39-42(54-55-43(39)50-28-35)33-5-6-34(40(49)26-33)27-51-44(62)45-53-46(56-64-45)48(2,3)4/h5-7,9,11-14,25-26,28,30-31H,8,10,15-24,27,29H2,1-4H3,(H,51,62)(H,50,54,55)(H,52,61,63).

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

3-tert-butyl-N-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 870.05 g/mol, XLogP of 7.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[4-[5-[4-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]-2-methylpiperazin-1-yl]cyclohexa-1,3-dien-1-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 157170297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).