2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide

C26H19F5N6O — CID 19487169

About 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide

2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide (PubChem CID 19487169) has the molecular formula C26H19F5N6O and a molecular weight of 526.47 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
• PubChem CID: 19487169
• Molecular Formula: C26H19F5N6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c2)cc1
• InChI: InChI=1S/C26H19F5N6O/c1-13-3-5-15(6-4-13)17-7-8-32-26-20(17)14(2)35-37(26)12-19(38)34-16-9-33-36(10-16)11-18-21(27)23(29)25(31)24(30)22(18)28/h3-10H,11-12H2,1-2H3,(H,34,38)
• InChIKey: JTJUSYVBEFQVAR-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?

The IUPAC name of 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide (CID 19487169) is 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide.

What is the SMILES notation for 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?

The canonical SMILES for 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide is Cc1ccc(-c2ccnc3c2c(C)nn3CC(=O)Nc2cnn(Cc3c(F)c(F)c(F)c(F)c3F)c2)cc1.

What is the InChIKey of 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?

The InChIKey is JTJUSYVBEFQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O/c1-13-3-5-15(6-4-13)17-7-8-32-26-20(17)14(2)35-37(26)12-19(38)34-16-9-33-36(10-16)11-18-21(27)23(29)25(31)24(30)22(18)28/h3-10H,11-12H2,1-2H3,(H,34,38).

What are the key properties of 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide?

2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide has a molecular weight of 526.47 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 19487169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).