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

C49H56FN11O5 — CID 166069873

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

3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069873) has the molecular formula C49H56FN11O5 and a molecular weight of 898.06 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166069873
• Molecular Formula: C49H56FN11O5
• Molecular Weight: 898.06 g/mol
• Exact Mass: 897.44
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(N2CCC(CN3CCN(c4ccc(-c5cnc6n[nH]c(-c7cc(CO)c([C@@H](C)NC(=O)c8nc(C(C)(C)C)no8)cc7F)c6c5)cc4)CC3)CC2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C49H56FN11O5/c1-29-22-36(10-11-41(29)61-17-14-42(63)53-48(61)65)59-15-12-31(13-16-59)27-58-18-20-60(21-19-58)35-8-6-32(7-9-35)33-23-39-43(55-56-44(39)51-26-33)38-24-34(28-62)37(25-40(38)50)30(2)52-45(64)46-54-47(57-66-46)49(3,4)5/h6-11,22-26,30-31,62H,12-21,27-28H2,1-5H3,(H,52,64)(H,51,55,56)(H,53,63,65)/t30-/m1/s1
• InChIKey: DQNSRBFDBKFJSG-SSEXGKCCSA-N
• XLogP: 6.89
• TPSA: 188.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.06
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
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-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069873) is 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(N2CCC(CN3CCN(c4ccc(-c5cnc6n[nH]c(-c7cc(CO)c([C@@H](C)NC(=O)c8nc(C(C)(C)C)no8)cc7F)c6c5)cc4)CC3)CC2)ccc1N1CCC(=O)NC1=O.

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

The InChIKey is DQNSRBFDBKFJSG-SSEXGKCCSA-N. The full InChI is InChI=1S/C49H56FN11O5/c1-29-22-36(10-11-41(29)61-17-14-42(63)53-48(61)65)59-15-12-31(13-16-59)27-58-18-20-60(21-19-58)35-8-6-32(7-9-35)33-23-39-43(55-56-44(39)51-26-33)38-24-34(28-62)37(25-40(38)50)30(2)52-45(64)46-54-47(57-66-46)49(3,4)5/h6-11,22-26,30-31,62H,12-21,27-28H2,1-5H3,(H,52,64)(H,51,55,56)(H,53,63,65)/t30-/m1/s1.

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

3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 898.06 g/mol, XLogP of 6.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-5-fluoro-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166069873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).