5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine

C26H20F5N5O — CID 42634396

About 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine

5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (PubChem CID 42634396) has the molecular formula C26H20F5N5O and a molecular weight of 513.47 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
• PubChem CID: 42634396
• Molecular Formula: C26H20F5N5O
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.16
• IUPAC Name: 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
• SMILES: COc1cc(-c2nnc3n(C(C)c4cc(F)c(F)c(F)c4)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H20F5N5O/c1-13-10-35(12-32-13)21-5-4-15(9-22(21)37-3)24-18-6-17(25(30)31)11-36(26(18)34-33-24)14(2)16-7-19(27)23(29)20(28)8-16/h4-12,14,25H,1-3H3
• InChIKey: QTZRGPAPEBARDQ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (CID 42634396) is 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?

The canonical SMILES for 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n(C(C)c4cc(F)c(F)c(F)c4)cc(C(F)F)cc2-3)ccc1-n1cnc(C)c1.

What is the InChIKey of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?

The InChIKey is QTZRGPAPEBARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N5O/c1-13-10-35(12-32-13)21-5-4-15(9-22(21)37-3)24-18-6-17(25(30)31)11-36(26(18)34-33-24)14(2)16-7-19(27)23(29)20(28)8-16/h4-12,14,25H,1-3H3.

What are the key properties of 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?

5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine has a molecular weight of 513.47 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42634396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).