Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane

C₃₁H₃₅ClFN₅O₂Si — CID 42633130

About Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane

Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane (PubChem CID 42633130) has the molecular formula C₃₁H₃₅ClFN₅O₂Si and a molecular weight of 592.19 g/mol. Its IUPAC name is tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane
• PubChem CID: 42633130
• Molecular Formula: C₃₁H₃₅ClFN₅O₂Si
• Molecular Weight: 592.19 g/mol
• Exact Mass: 591.22
• IUPAC Name: tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane
• SMILES: COc1cc(-c2nnc3n(C(CO[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C31H35ClFN5O2Si/c1-20-16-37(19-34-20)26-13-10-22(14-28(26)39-5)29-25-15-23(32)17-38(30(25)36-35-29)27(21-8-11-24(33)12-9-21)18-40-41(6,7)31(2,3)4/h8-17,19,27H,18H2,1-7H3
• InChIKey: XORJCNUASUGZMO-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.19
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane?

The IUPAC name of Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane (CID 42633130) is tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane.

What is the SMILES notation for Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane?

The canonical SMILES for Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane is COc1cc(-c2nnc3n(C(CO[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)cc(Cl)cc2-3)ccc1-n1cnc(C)c1.

What is the InChIKey of Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane?

The InChIKey is XORJCNUASUGZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O2Si/c1-20-16-37(19-34-20)26-13-10-22(14-28(26)39-5)29-25-15-23(32)17-38(30(25)36-35-29)27(21-8-11-24(33)12-9-21)18-40-41(6,7)31(2,3)4/h8-17,19,27H,18H2,1-7H3.

What are the key properties of Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane?

Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane has a molecular weight of 592.19 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl-[2-[5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-7-yl]-2-(4-fluorophenyl)ethoxy]-dimethylsilane is sourced from PubChem (CID 42633130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 42633130 — identifiers, structure, computed properties (public domain)

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