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

C26H30N8O3 — CID 135204645

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

5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135204645) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 135204645
• Molecular Formula: C26H30N8O3
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.24
• IUPAC Name: 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CC(NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCN(C=O)C4)c23)cc1
• InChI: InChI=1S/C26H30N8O3/c1-15(28-24(36)23-30-25(37-33-23)26(2,3)4)16-5-7-17(8-6-16)19-9-11-27-21-20(19)22(32-31-21)29-18-10-12-34(13-18)14-35/h5-9,11,14-15,18H,10,12-13H2,1-4H3,(H,28,36)(H2,27,29,31,32)/t15?,18-/m1/s1
• InChIKey: NUFYHGNNASMCTP-KPMSDPLLSA-N
• XLogP: 3.44
• TPSA: 141.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 135204645) is 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is CC(NC(=O)c1noc(C(C)(C)C)n1)c1ccc(-c2ccnc3[nH]nc(N[C@@H]4CCN(C=O)C4)c23)cc1.

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

The InChIKey is NUFYHGNNASMCTP-KPMSDPLLSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-15(28-24(36)23-30-25(37-33-23)26(2,3)4)16-5-7-17(8-6-16)19-9-11-27-21-20(19)22(32-31-21)29-18-10-12-34(13-18)14-35/h5-9,11,14-15,18H,10,12-13H2,1-4H3,(H,28,36)(H2,27,29,31,32)/t15?,18-/m1/s1.

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

5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[1-[4-[3-[[(3R)-1-formylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).