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

C29H36N8O3 — CID 135204429

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

3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 135204429) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 135204429
• Molecular Formula: C29H36N8O3
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.29
• IUPAC Name: 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc3n[nH]c(C4CCN(C(=O)N(C)C)CC4)c23)cc1
• InChI: InChI=1S/C29H36N8O3/c1-17(31-25(38)26-32-27(35-40-26)29(2,3)4)18-7-9-19(10-8-18)21-11-14-30-24-22(21)23(33-34-24)20-12-15-37(16-13-20)28(39)36(5)6/h7-11,14,17,20H,12-13,15-16H2,1-6H3,(H,31,38)(H,30,33,34)/t17-/m1/s1
• InChIKey: ZCWTWCKBDKEWAH-QGZVFWFLSA-N
• XLogP: 4.66
• TPSA: 133.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 135204429) is 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2ccnc3n[nH]c(C4CCN(C(=O)N(C)C)CC4)c23)cc1.

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

The InChIKey is ZCWTWCKBDKEWAH-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-17(31-25(38)26-32-27(35-40-26)29(2,3)4)18-7-9-19(10-8-18)21-11-14-30-24-22(21)23(33-34-24)20-12-15-37(16-13-20)28(39)36(5)6/h7-11,14,17,20H,12-13,15-16H2,1-6H3,(H,31,38)(H,30,33,34)/t17-/m1/s1.

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

3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[(1R)-1-[4-[3-[1-(dimethylcarbamoyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 135204429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).