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

C25H19ClF3N5O — CID 53249051

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

5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (PubChem CID 53249051) has the molecular formula C25H19ClF3N5O and a molecular weight of 497.91 g/mol. Its IUPAC name is 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
• PubChem CID: 53249051
• Molecular Formula: C25H19ClF3N5O
• Molecular Weight: 497.91 g/mol
• Exact Mass: 497.12
• IUPAC Name: 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
• SMILES: COc1cc(-c2nnc3n([C@@H](C)c4cc(F)c(F)c(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H19ClF3N5O/c1-13-10-33(12-30-13)21-5-4-15(8-22(21)35-3)24-18-9-17(26)11-34(25(18)32-31-24)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14H,1-3H3/t14-/m0/s1
• InChIKey: GJMKYGYJCOWQDM-AWEZNQCLSA-N
• XLogP: 6.23
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.91
LogP ≤ 5	6.23
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-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine?

The IUPAC name of 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine (CID 53249051) is 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine.

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

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

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

The InChIKey is GJMKYGYJCOWQDM-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H19ClF3N5O/c1-13-10-33(12-30-13)21-5-4-15(8-22(21)35-3)24-18-9-17(26)11-34(25(18)32-31-24)14(2)16-6-19(27)23(29)20(28)7-16/h4-12,14H,1-3H3/t14-/m0/s1.

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

5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine has a molecular weight of 497.91 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 53249051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).