4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one

C24H23F6N7O2 — CID 169118165

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one (PubChem CID 169118165) has the molecular formula C24H23F6N7O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one
• PubChem CID: 169118165
• Molecular Formula: C24H23F6N7O2
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.18
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one
• SMILES: CCCCCCn1cnc2cc(-c3cnc(C(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C19H19F3N4O.C5H4F3N3O/c1-2-3-4-5-6-26-11-25-15-8-12(14(20)7-13(15)19(26)27)16-9-24-17(10-23-16)18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11,18H,2-6H2,1H3;1H,(H3,9,11,12)
• InChIKey: WQMCTLZODOGRLP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	4.88
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-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one (CID 169118165) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one is CCCCCCn1cnc2cc(-c3cnc(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;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one?

The InChIKey is WQMCTLZODOGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O.C5H4F3N3O/c1-2-3-4-5-6-26-11-25-15-8-12(14(20)7-13(15)19(26)27)16-9-24-17(10-23-16)18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-11,18H,2-6H2,1H3;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one has a molecular weight of 555.48 g/mol, XLogP of 4.88, 7 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-[5-(difluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one is sourced from PubChem (CID 169118165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).