6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H24F6N6O2 — CID 169118643

About 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118643) has the molecular formula C25H24F6N6O2 and a molecular weight of 554.50 g/mol. Its IUPAC name is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169118643
• Molecular Formula: C25H24F6N6O2
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.19
• IUPAC Name: 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CCCCCn1ccc2cc(-c3ccc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H20F3N3O.C5H4F3N3O/c1-2-3-4-8-26-9-7-12-10-15(16(21)11-14(12)20(26)27)17-6-5-13(18(22)23)19(24)25-17;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-11,18H,2-4,8H2,1H3,(H2,24,25);1H,(H3,9,11,12)
• InChIKey: HGURWDHQLIABSJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 132.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
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 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118643) is 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCn1ccc2cc(-c3ccc(C(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is HGURWDHQLIABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O.C5H4F3N3O/c1-2-3-4-8-26-9-7-12-10-15(16(21)11-14(12)20(26)27)17-6-5-13(18(22)23)19(24)25-17;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-11,18H,2-4,8H2,1H3,(H2,24,25);1H,(H3,9,11,12).

What are the key properties of 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 554.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-amino-5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).