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

C26H21ClF3N5O — CID 42633129

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

5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]pyrazolo[3,4-b]pyridine (PubChem CID 42633129) has the molecular formula C26H21ClF3N5O and a molecular weight of 511.94 g/mol. Its IUPAC name is 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]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)propyl]pyrazolo[3,4-b]pyridine
• PubChem CID: 42633129
• Molecular Formula: C26H21ClF3N5O
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.14
• IUPAC Name: 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]pyrazolo[3,4-b]pyridine
• SMILES: CC[C@@H](c1cc(F)c(F)c(F)c1)n1cc(Cl)cc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc1-2
• InChI: InChI=1S/C26H21ClF3N5O/c1-4-21(16-7-19(28)24(30)20(29)8-16)35-12-17(27)10-18-25(32-33-26(18)35)15-5-6-22(23(9-15)36-3)34-11-14(2)31-13-34/h5-13,21H,4H2,1-3H3/t21-/m0/s1
• InChIKey: GJCOUZBSCUDYCA-NRFANRHFSA-N
• XLogP: 6.62
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	6.62
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)propyl]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)propyl]pyrazolo[3,4-b]pyridine (CID 42633129) is 5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]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)propyl]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)propyl]pyrazolo[3,4-b]pyridine is CC[C@@H](c1cc(F)c(F)c(F)c1)n1cc(Cl)cc2c(-c3ccc(-n4cnc(C)c4)c(OC)c3)nnc1-2.

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

The InChIKey is GJCOUZBSCUDYCA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H21ClF3N5O/c1-4-21(16-7-19(28)24(30)20(29)8-16)35-12-17(27)10-18-25(32-33-26(18)35)15-5-6-22(23(9-15)36-3)34-11-14(2)31-13-34/h5-13,21H,4H2,1-3H3/t21-/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)propyl]pyrazolo[3,4-b]pyridine?

5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]pyrazolo[3,4-b]pyridine has a molecular weight of 511.94 g/mol, XLogP of 6.62, 6 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)propyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 42633129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).