1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane

C29H31ClF2N6O2Si — CID 170562319

About 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane

1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 170562319) has the molecular formula C29H31ClF2N6O2Si and a molecular weight of 597.14 g/mol. Its IUPAC name is 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 170562319
• Molecular Formula: C29H31ClF2N6O2Si
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(C6CC(F)(F)C6)c5)nc4c3Cl)cc2n1COC(C)[Si](C)(C)C
• InChI: InChI=1S/C29H31ClF2N6O2Si/c1-17-35-22-7-6-21(10-25(22)37(17)16-39-18(2)41(3,4)5)40-26-9-8-23-28(27(26)30)36-24(14-33-23)19-13-34-38(15-19)20-11-29(31,32)12-20/h6-10,13-15,18,20H,11-12,16H2,1-5H3
• InChIKey: KWXZQLXHTQSQLI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 170562319) is 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1nc2ccc(Oc3ccc4ncc(-c5cnn(C6CC(F)(F)C6)c5)nc4c3Cl)cc2n1COC(C)[Si](C)(C)C.

What is the InChIKey of 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is KWXZQLXHTQSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6O2Si/c1-17-35-22-7-6-21(10-25(22)37(17)16-39-18(2)41(3,4)5)40-26-9-8-23-28(27(26)30)36-24(14-33-23)19-13-34-38(15-19)20-11-29(31,32)12-20/h6-10,13-15,18,20H,11-12,16H2,1-5H3.

What are the key properties of 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 597.14 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[5-chloro-3-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]quinoxalin-6-yl]oxy-2-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 170562319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).