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

C25H26FN7O4 — CID 135205326

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

5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135205326) has the molecular formula C25H26FN7O4 and a molecular weight of 507.53 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 135205326
• Molecular Formula: C25H26FN7O4
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.20
• IUPAC Name: 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(O[C@@H]5CCN(C=O)C5)c34)cc2F)no1
• InChI: InChI=1S/C25H26FN7O4/c1-25(2,3)24-29-21(32-37-24)22(35)28-11-15-5-4-14(10-18(15)26)17-6-8-27-20-19(17)23(31-30-20)36-16-7-9-33(12-16)13-34/h4-6,8,10,13,16H,7,9,11-12H2,1-3H3,(H,28,35)(H,27,30,31)/t16-/m1/s1
• InChIKey: RMWLQMVOZZACRC-MRXNPFEDSA-N
• XLogP: 2.98
• TPSA: 139.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
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-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 135205326) is 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)NCc2ccc(-c3ccnc4[nH]nc(O[C@@H]5CCN(C=O)C5)c34)cc2F)no1.

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

The InChIKey is RMWLQMVOZZACRC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN7O4/c1-25(2,3)24-29-21(32-37-24)22(35)28-11-15-5-4-14(10-18(15)26)17-6-8-27-20-19(17)23(31-30-20)36-16-7-9-33(12-16)13-34/h4-6,8,10,13,16H,7,9,11-12H2,1-3H3,(H,28,35)(H,27,30,31)/t16-/m1/s1.

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

5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 507.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-fluoro-4-[3-[(3R)-1-formylpyrrolidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135205326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).