4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one

C23H21F5N6O2 — CID 169118341

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one (PubChem CID 169118341) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one
• PubChem CID: 169118341
• Molecular Formula: C23H21F5N6O2
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.16
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one
• SMILES: CCCCCn1cnc2cc(-c3ccc(F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C18H17F2N3O.C5H4F3N3O/c1-2-3-4-7-23-11-22-17-9-13(15(20)8-14(17)18(23)24)16-6-5-12(19)10-21-16;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-6,8-11H,2-4,7H2,1H3;1H,(H3,9,11,12)
• InChIKey: WTCRRHZNMXEGBT-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	4.30
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;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one (CID 169118341) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one is CCCCCn1cnc2cc(-c3ccc(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-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one?

The InChIKey is WTCRRHZNMXEGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O.C5H4F3N3O/c1-2-3-4-7-23-11-22-17-9-13(15(20)8-14(17)18(23)24)16-6-5-12(19)10-21-16;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-6,8-11H,2-4,7H2,1H3;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one has a molecular weight of 508.45 g/mol, XLogP of 4.30, 5 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;6-fluoro-7-(5-fluoro-2-pyridinyl)-3-pentylquinazolin-4-one is sourced from PubChem (CID 169118341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).