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

C25H23F6N5O2 — CID 169118206

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one (PubChem CID 169118206) has the molecular formula C25H23F6N5O2 and a molecular weight of 539.48 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one
• PubChem CID: 169118206
• Molecular Formula: C25H23F6N5O2
• Molecular Weight: 539.48 g/mol
• Exact Mass: 539.18
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one
• SMILES: CCCCCn1ccc2cc(-c3ccc(C(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O.C5H4F3N3O/c1-2-3-4-8-25-9-7-13-10-16(17(21)11-15(13)20(25)26)18-6-5-14(12-24-18)19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-12,19H,2-4,8H2,1H3;1H,(H3,9,11,12)
• InChIKey: KUSUOKMKXXAEFP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 106.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.48
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one (CID 169118206) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one.

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

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3ccc(C(F)F)cn3)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;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one?

The InChIKey is KUSUOKMKXXAEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O.C5H4F3N3O/c1-2-3-4-8-25-9-7-13-10-16(17(21)11-15(13)20(25)26)18-6-5-14(12-24-18)19(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,9-12,19H,2-4,8H2,1H3;1H,(H3,9,11,12).

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one has a molecular weight of 539.48 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoro-2-pentylisoquinolin-1-one is sourced from PubChem (CID 169118206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).