4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one

C25H23F4N7O2 — CID 176688001

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one (PubChem CID 176688001) has the molecular formula C25H23F4N7O2 and a molecular weight of 529.50 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one
• PubChem CID: 176688001
• Molecular Formula: C25H23F4N7O2
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.18
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one
• SMILES: CCCCCn1ccc2cc(-c3nc4ccccn4n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H19FN4O.C5H4F3N3O/c1-2-3-5-9-24-11-8-14-12-16(17(21)13-15(14)20(24)26)19-22-18-7-4-6-10-25(18)23-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6-8,10-13H,2-3,5,9H2,1H3;1H,(H3,9,11,12)
• InChIKey: NHLYXCDJMPLJPZ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 123.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one (CID 176688001) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one is CCCCCn1ccc2cc(-c3nc4ccccn4n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one?

The InChIKey is NHLYXCDJMPLJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O.C5H4F3N3O/c1-2-3-5-9-24-11-8-14-12-16(17(21)13-15(14)20(24)26)19-22-18-7-4-6-10-25(18)23-19;6-5(7,8)3-2(9)1-10-11-4(3)12/h4,6-8,10-13H,2-3,5,9H2,1H3;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one has a molecular weight of 529.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-fluoro-2-pentyl-6-([1,2,4]triazolo[1,5-a]pyridin-2-yl)isoquinolin-1-one is sourced from PubChem (CID 176688001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).