6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one

C26H31BrF6N4O4Si — CID 174054372

About 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one

6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (PubChem CID 174054372) has the molecular formula C26H31BrF6N4O4Si and a molecular weight of 685.54 g/mol. Its IUPAC name is 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
• PubChem CID: 174054372
• Molecular Formula: C26H31BrF6N4O4Si
• Molecular Weight: 685.54 g/mol
• Exact Mass: 684.12
• IUPAC Name: 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
• SMILES: C[Si](C)(C)CCOCn1ncc(NC(CCCn2ccc3cc(Br)c(F)cc3c2=O)COC(F)F)c(C(F)(F)F)c1=O
• InChI: InChI=1S/C26H31BrF6N4O4Si/c1-42(2,3)10-9-40-15-37-24(39)22(26(31,32)33)21(13-34-37)35-17(14-41-25(29)30)5-4-7-36-8-6-16-11-19(27)20(28)12-18(16)23(36)38/h6,8,11-13,17,25,35H,4-5,7,9-10,14-15H2,1-3H3
• InChIKey: WKSHKTNOIZCJDQ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.54
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (CID 174054372) is 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

What is the SMILES notation for 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The canonical SMILES for 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is C[Si](C)(C)CCOCn1ncc(NC(CCCn2ccc3cc(Br)c(F)cc3c2=O)COC(F)F)c(C(F)(F)F)c1=O.

What is the InChIKey of 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The InChIKey is WKSHKTNOIZCJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrF6N4O4Si/c1-42(2,3)10-9-40-15-37-24(39)22(26(31,32)33)21(13-34-37)35-17(14-41-25(29)30)5-4-7-36-8-6-16-11-19(27)20(28)12-18(16)23(36)38/h6,8,11-13,17,25,35H,4-5,7,9-10,14-15H2,1-3H3.

What are the key properties of 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 685.54 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 174054372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).