2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide

C24H21F2N5O4 — CID 19497383

About 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide

2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19497383) has the molecular formula C24H21F2N5O4 and a molecular weight of 481.46 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
• PubChem CID: 19497383
• Molecular Formula: C24H21F2N5O4
• Molecular Weight: 481.46 g/mol
• Exact Mass: 481.16
• IUPAC Name: 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
• SMILES: Cc1cccc(Oc2cc(NC(=O)Cn3nc(C)c4c(C(F)F)cc(C)nc43)cc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C24H21F2N5O4/c1-13-5-4-6-18(7-13)35-19-10-16(9-17(11-19)31(33)34)28-21(32)12-30-24-22(15(3)29-30)20(23(25)26)8-14(2)27-24/h4-11,23H,12H2,1-3H3,(H,28,32)
• InChIKey: HJSDLIILHBIJTH-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.46
LogP ≤ 5	5.63
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 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?

The IUPAC name of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide (CID 19497383) is 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide.

What is the SMILES notation for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?

The canonical SMILES for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide is Cc1cccc(Oc2cc(NC(=O)Cn3nc(C)c4c(C(F)F)cc(C)nc43)cc([N+](=O)[O-])c2)c1.

What is the InChIKey of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?

The InChIKey is HJSDLIILHBIJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O4/c1-13-5-4-6-18(7-13)35-19-10-16(9-17(11-19)31(33)34)28-21(32)12-30-24-22(15(3)29-30)20(23(25)26)8-14(2)27-24/h4-11,23H,12H2,1-3H3,(H,28,32).

What are the key properties of 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide?

2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 481.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(difluoromethyl)-3,6-dimethylpyrazolo[3,4-b]pyridin-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19497383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).