4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one

C25H25F4N5O2S — CID 169119000

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one (PubChem CID 169119000) has the molecular formula C25H25F4N5O2S and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one
• PubChem CID: 169119000
• Molecular Formula: C25H25F4N5O2S
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one
• SMILES: CCCCCn1ccc2cc(-c3ccc(SC)cn3)cc(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H21FN2OS.C5H4F3N3O/c1-3-4-5-9-23-10-8-14-11-15(12-17(21)19(14)20(23)24)18-7-6-16(25-2)13-22-18;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-13H,3-5,9H2,1-2H3;1H,(H3,9,11,12)
• InChIKey: YFWKRDPCIPURTH-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 106.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one (CID 169119000) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3ccc(SC)cn3)cc(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one?

The InChIKey is YFWKRDPCIPURTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2OS.C5H4F3N3O/c1-3-4-5-9-23-10-8-14-11-15(12-17(21)19(14)20(23)24)18-7-6-16(25-2)13-22-18;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-8,10-13H,3-5,9H2,1-2H3;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one has a molecular weight of 535.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-6-(5-methylsulfanyl-2-pyridinyl)-2-pentylisoquinolin-1-one is sourced from PubChem (CID 169119000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).