2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

C26H19FN6O4 — CID 19485141

About 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (PubChem CID 19485141) has the molecular formula C26H19FN6O4 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
• PubChem CID: 19485141
• Molecular Formula: C26H19FN6O4
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.15
• IUPAC Name: 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
• SMILES: Cc1nn(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c2nccc(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C26H19FN6O4/c1-16-25-23(17-4-6-18(27)7-5-17)8-10-29-26(25)32(31-16)15-24(34)30-19-11-20(33(35)36)13-22(12-19)37-21-3-2-9-28-14-21/h2-14H,15H2,1H3,(H,30,34)
• InChIKey: UPAJBDRFKMVCMK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide (CID 19485141) is 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide.

What is the SMILES notation for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

The canonical SMILES for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is Cc1nn(CC(=O)Nc2cc(Oc3cccnc3)cc([N+](=O)[O-])c2)c2nccc(-c3ccc(F)cc3)c12.

What is the InChIKey of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

The InChIKey is UPAJBDRFKMVCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O4/c1-16-25-23(17-4-6-18(27)7-5-17)8-10-29-26(25)32(31-16)15-24(34)30-19-11-20(33(35)36)13-22(12-19)37-21-3-2-9-28-14-21/h2-14H,15H2,1H3,(H,30,34).

What are the key properties of 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide?

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide has a molecular weight of 498.47 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide is sourced from PubChem (CID 19485141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).