5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

C46H54N10O5 — CID 166738921

About 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166738921) has the molecular formula C46H54N10O5 and a molecular weight of 827.00 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166738921
• Molecular Formula: C46H54N10O5
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.43
• IUPAC Name: 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1nc(CCN2CCN(c3ccc(-c4cnc5n[nH]c(-c6ccc([C@@H](C)NC(=O)c7noc(C(C)(C)C)n7)c(CO)c6)c5c4)cc3)CC2)ccc1C(C)CCC(=O)NC=O
• InChI: InChI=1S/C46H54N10O5/c1-28(7-16-40(59)48-27-58)37-15-11-35(49-29(37)2)17-18-55-19-21-56(22-20-55)36-12-8-31(9-13-36)33-24-39-41(52-53-42(39)47-25-33)32-10-14-38(34(23-32)26-57)30(3)50-44(60)43-51-45(61-54-43)46(4,5)6/h8-15,23-25,27-28,30,57H,7,16-22,26H2,1-6H3,(H,50,60)(H,47,52,53)(H,48,58,59)/t28?,30-/m1/s1
• InChIKey: FPACFDWIGLPFID-FUJFQHJFSA-N
• XLogP: 6.18
• TPSA: 195.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166738921) is 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1nc(CCN2CCN(c3ccc(-c4cnc5n[nH]c(-c6ccc([C@@H](C)NC(=O)c7noc(C(C)(C)C)n7)c(CO)c6)c5c4)cc3)CC2)ccc1C(C)CCC(=O)NC=O.

What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is FPACFDWIGLPFID-FUJFQHJFSA-N. The full InChI is InChI=1S/C46H54N10O5/c1-28(7-16-40(59)48-27-58)37-15-11-35(49-29(37)2)17-18-55-19-21-56(22-20-55)36-12-8-31(9-13-36)33-24-39-41(52-53-42(39)47-25-33)32-10-14-38(34(23-32)26-57)30(3)50-44(60)43-51-45(61-54-43)46(4,5)6/h8-15,23-25,27-28,30,57H,7,16-22,26H2,1-6H3,(H,50,60)(H,47,52,53)(H,48,58,59)/t28?,30-/m1/s1.

What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 827.00 g/mol, XLogP of 6.18, 15 rotatable bonds, 4 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-[4-[4-[2-[5-(5-formamido-5-oxopentan-2-yl)-6-methyl-2-pyridinyl]ethyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-(hydroxymethyl)phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166738921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).