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

C25H20F3N5O — CID 42635283

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

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (PubChem CID 42635283) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
• PubChem CID: 42635283
• Molecular Formula: C25H20F3N5O
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
• SMILES: COc1cc(-c2nnc3n([C@H](C)c4cc(F)c(F)c(F)c4)cccc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H20F3N5O/c1-14-12-32(13-29-14)21-7-6-16(11-22(21)34-3)24-18-5-4-8-33(25(18)31-30-24)15(2)17-9-19(26)23(28)20(27)10-17/h4-13,15H,1-3H3/t15-/m1/s1
• InChIKey: URJGQUUXTLNKRU-OAHLLOKOSA-N
• XLogP: 5.58
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.46
LogP ≤ 5	5.58
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 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (CID 42635283) is 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

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

The canonical SMILES for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is COc1cc(-c2nnc3n([C@H](C)c4cc(F)c(F)c(F)c4)cccc2-3)ccc1-n1cnc(C)c1.

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

The InChIKey is URJGQUUXTLNKRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-14-12-32(13-29-14)21-7-6-16(11-22(21)34-3)24-18-5-4-8-33(25(18)31-30-24)15(2)17-9-19(26)23(28)20(27)10-17/h4-13,15H,1-3H3/t15-/m1/s1.

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

3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine has a molecular weight of 463.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42635283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).