N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide

C25H27FN8O3 — CID 135205096

About N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide

N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 135205096) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 135205096
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc(C(C)C)no5)c(F)c4)c23)C1
• InChI: InChI=1S/C25H27FN8O3/c1-13(2)21-30-25(37-33-21)24(36)28-11-16-5-4-15(10-19(16)26)18-6-8-27-22-20(18)23(32-31-22)34-9-7-17(12-34)29-14(3)35/h4-6,8,10,13,17H,7,9,11-12H2,1-3H3,(H,28,36)(H,29,35)(H,27,31,32)/t17-/m1/s1
• InChIKey: JGXNHNJHZMZRMF-QGZVFWFLSA-N
• XLogP: 2.92
• 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	506.54
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 135205096) is N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc(C(C)C)no5)c(F)c4)c23)C1.

What is the InChIKey of N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is JGXNHNJHZMZRMF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-13(2)21-30-25(37-33-21)24(36)28-11-16-5-4-15(10-19(16)26)18-6-8-27-22-20(18)23(32-31-22)34-9-7-17(12-34)29-14(3)35/h4-6,8,10,13,17H,7,9,11-12H2,1-3H3,(H,28,36)(H,29,35)(H,27,31,32)/t17-/m1/s1.

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

N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[(3R)-3-acetamidopyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-fluorophenyl]methyl]-3-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 135205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).