2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol

C25H19ClF3N5O2 — CID 58110572

About 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol

2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol (PubChem CID 58110572) has the molecular formula C25H19ClF3N5O2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol.

Molecular Properties

• Compound Name: 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol
• PubChem CID: 58110572
• Molecular Formula: C25H19ClF3N5O2
• Molecular Weight: 513.91 g/mol
• Exact Mass: 513.12
• IUPAC Name: 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol
• SMILES: COc1cc(-c2nnc3n(C(CO)c4cc(F)c(F)c(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H19ClF3N5O2/c1-13-9-33(12-30-13)20-4-3-14(7-22(20)36-2)24-17-8-16(26)10-34(25(17)32-31-24)21(11-35)15-5-18(27)23(29)19(28)6-15/h3-10,12,21,35H,11H2,1-2H3
• InChIKey: GKFYCZNMLBKWMV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.91
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol?

The IUPAC name of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol (CID 58110572) is 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol.

What is the SMILES notation for 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol?

The canonical SMILES for 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol is COc1cc(-c2nnc3n(C(CO)c4cc(F)c(F)c(F)c4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol?

The InChIKey is GKFYCZNMLBKWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O2/c1-13-9-33(12-30-13)20-4-3-14(7-22(20)36-2)24-17-8-16(26)10-34(25(17)32-31-24)21(11-35)15-5-18(27)23(29)19(28)6-15/h3-10,12,21,35H,11H2,1-2H3.

What are the key properties of 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol?

2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol has a molecular weight of 513.91 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(3,4,5-trifluorophenyl)ethanol is sourced from PubChem (CID 58110572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).