6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C25H31BrF4N4O3Si — CID 174054592

About 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 174054592) has the molecular formula C25H31BrF4N4O3Si and a molecular weight of 619.53 g/mol. Its IUPAC name is 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 174054592
• Molecular Formula: C25H31BrF4N4O3Si
• Molecular Weight: 619.53 g/mol
• Exact Mass: 618.13
• IUPAC Name: 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: CC(CCCn1ccc2cc(Br)cc(F)c2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C25H31BrF4N4O3Si/c1-16(6-5-8-33-9-7-17-12-18(26)13-19(27)21(17)23(33)35)32-20-14-31-34(15-37-10-11-38(2,3)4)24(36)22(20)25(28,29)30/h7,9,12-14,16,32H,5-6,8,10-11,15H2,1-4H3
• InChIKey: KJAWGFZIITXYMQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.53
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The IUPAC name of 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 174054592) is 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

What is the SMILES notation for 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The canonical SMILES for 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is CC(CCCn1ccc2cc(Br)cc(F)c2c1=O)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is KJAWGFZIITXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrF4N4O3Si/c1-16(6-5-8-33-9-7-17-12-18(26)13-19(27)21(17)23(33)35)32-20-14-31-34(15-37-10-11-38(2,3)4)24(36)22(20)25(28,29)30/h7,9,12-14,16,32H,5-6,8,10-11,15H2,1-4H3.

What are the key properties of 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 619.53 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 174054592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).