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

C27H28FN7O3 — CID 135204258

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

5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 135204258) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-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-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 135204258
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: 5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: C=CC(=O)N1CCC(c2[nH]nc3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)C1
• InChI: InChI=1S/C27H28FN7O3/c1-5-20(36)35-11-9-17(14-35)22-21-18(8-10-29-23(21)33-32-22)15-6-7-16(19(28)12-15)13-30-25(37)24-31-26(38-34-24)27(2,3)4/h5-8,10,12,17H,1,9,11,13-14H2,2-4H3,(H,30,37)(H,29,32,33)
• InChIKey: QIKIHUBYGRLLRV-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-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-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 135204258) is 5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-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-(1-prop-2-enoylpyrrolidin-3-yl)-2H-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-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N1CCC(c2[nH]nc3nccc(-c4ccc(CNC(=O)c5noc(C(C)(C)C)n5)c(F)c4)c23)C1.

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

The InChIKey is QIKIHUBYGRLLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c1-5-20(36)35-11-9-17(14-35)22-21-18(8-10-29-23(21)33-32-22)15-6-7-16(19(28)12-15)13-30-25(37)24-31-26(38-34-24)27(2,3)4/h5-8,10,12,17H,1,9,11,13-14H2,2-4H3,(H,30,37)(H,29,32,33).

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

5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-fluoro-4-[3-(1-prop-2-enoylpyrrolidin-3-yl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 135204258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).