N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide

C26H28FN7O4 — CID 135204062

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

N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 135204062) has the molecular formula C26H28FN7O4 and a molecular weight of 521.55 g/mol. Its IUPAC name is N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 135204062
• Molecular Formula: C26H28FN7O4
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(=O)N1CCC(Oc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c23)C1
• InChI: InChI=1S/C26H28FN7O4/c1-14(35)34-10-8-17(13-34)37-23-20-18(7-9-28-21(20)31-32-23)15-5-6-16(19(27)11-15)12-29-22(36)24-30-25(33-38-24)26(2,3)4/h5-7,9,11,17H,8,10,12-13H2,1-4H3,(H,29,36)(H,28,31,32)
• InChIKey: TUZPTLRFAWHUSM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 139.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide (CID 135204062) is N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is CC(=O)N1CCC(Oc2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc(C(C)(C)C)no5)c(F)c4)c23)C1.

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

The InChIKey is TUZPTLRFAWHUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O4/c1-14(35)34-10-8-17(13-34)37-23-20-18(7-9-28-21(20)31-32-23)15-5-6-16(19(27)11-15)12-29-22(36)24-30-25(33-38-24)26(2,3)4/h5-7,9,11,17H,8,10,12-13H2,1-4H3,(H,29,36)(H,28,31,32).

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

N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 521.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(1-acetylpyrrolidin-3-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 135204062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).