2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

C24H27BrF2N4OSi — CID 171630250

About 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane

2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630250) has the molecular formula C24H27BrF2N4OSi and a molecular weight of 533.49 g/mol. Its IUPAC name is 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171630250
• Molecular Formula: C24H27BrF2N4OSi
• Molecular Weight: 533.49 g/mol
• Exact Mass: 532.11
• IUPAC Name: 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1cc(F)c(C2=Nc3c(C)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ccc3N2)c(F)c1
• InChI: InChI=1S/C24H27BrF2N4OSi/c1-14-10-18(26)21(19(27)11-14)24-28-20-7-6-16(25)12-17(20)23-22(29-24)15(2)30-31(23)13-32-8-9-33(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,28,29)
• InChIKey: XRAGNPDKWZVGEE-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane (CID 171630250) is 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is Cc1cc(F)c(C2=Nc3c(C)nn(COCC[Si](C)(C)C)c3-c3cc(Br)ccc3N2)c(F)c1.

What is the InChIKey of 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is XRAGNPDKWZVGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF2N4OSi/c1-14-10-18(26)21(19(27)11-14)24-28-20-7-6-16(25)12-17(20)23-22(29-24)15(2)30-31(23)13-32-8-9-33(3,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,28,29).

What are the key properties of 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane?

2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 533.49 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-bromo-5-(2,6-difluoro-4-methylphenyl)-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).