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

C29H24FN5O4 — CID 19485061

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

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19485061) has the molecular formula C29H24FN5O4 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• PubChem CID: 19485061
• Molecular Formula: C29H24FN5O4
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.18
• IUPAC Name: N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
• SMILES: Cc1ccc(C)c(Oc2cc(NC(=O)Cn3nc(C)c4c(-c5ccc(F)cc5)ccnc43)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C29H24FN5O4/c1-17-4-5-18(2)26(12-17)39-24-14-22(13-23(15-24)35(37)38)32-27(36)16-34-29-28(19(3)33-34)25(10-11-31-29)20-6-8-21(30)9-7-20/h4-15H,16H2,1-3H3,(H,32,36)
• InChIKey: WHLOBIHYDVMFJB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?

The IUPAC name of N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19485061) is N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

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

The canonical SMILES for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1ccc(C)c(Oc2cc(NC(=O)Cn3nc(C)c4c(-c5ccc(F)cc5)ccnc43)cc([N+](=O)[O-])c2)c1.

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

The InChIKey is WHLOBIHYDVMFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4/c1-17-4-5-18(2)26(12-17)39-24-14-22(13-23(15-24)35(37)38)32-27(36)16-34-29-28(19(3)33-34)25(10-11-31-29)20-6-8-21(30)9-7-20/h4-15H,16H2,1-3H3,(H,32,36).

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

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 525.54 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19485061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).