4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one

C28H26F7N5O2 — CID 169118620

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one (PubChem CID 169118620) has the molecular formula C28H26F7N5O2 and a molecular weight of 597.54 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one
• PubChem CID: 169118620
• Molecular Formula: C28H26F7N5O2
• Molecular Weight: 597.54 g/mol
• Exact Mass: 597.20
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one
• SMILES: CCCCCn1ccc2cc(-c3ccc(C4(C(F)(F)F)CC4)cn3)cc(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H22F4N2O.C5H4F3N3O/c1-2-3-4-10-29-11-7-15-12-16(13-18(24)20(15)21(29)30)19-6-5-17(14-28-19)22(8-9-22)23(25,26)27;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,11-14H,2-4,8-10H2,1H3;1H,(H3,9,11,12)
• InChIKey: WAIDJIUVNMQCOX-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 106.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.54
LogP ≤ 5	6.36
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;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one (CID 169118620) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one is CCCCCn1ccc2cc(-c3ccc(C4(C(F)(F)F)CC4)cn3)cc(F)c2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one?

The InChIKey is WAIDJIUVNMQCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O.C5H4F3N3O/c1-2-3-4-10-29-11-7-15-12-16(13-18(24)20(15)21(29)30)19-6-5-17(14-28-19)22(8-9-22)23(25,26)27;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-7,11-14H,2-4,8-10H2,1H3;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one has a molecular weight of 597.54 g/mol, XLogP of 6.36, 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;8-fluoro-2-pentyl-6-[5-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 169118620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).