6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H25F6N7O3 — CID 169118191

About 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118191) has the molecular formula C25H25F6N7O3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169118191
• Molecular Formula: C25H25F6N7O3
• Molecular Weight: 585.51 g/mol
• Exact Mass: 585.19
• IUPAC Name: 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CCCCCCn1ccc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H21F3N4O2.C5H4F3N3O/c1-2-3-4-5-7-27-8-6-12-9-14(15(21)10-13(12)19(27)28)18-25-11-16(17(24)26-18)29-20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-11,20H,2-5,7H2,1H3,(H2,24,25,26);1H,(H3,9,11,12)
• InChIKey: TVRGDYKVKHOBAB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 154.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118191) is 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCCn1ccc2cc(-c3ncc(OC(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is TVRGDYKVKHOBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2.C5H4F3N3O/c1-2-3-4-5-7-27-8-6-12-9-14(15(21)10-13(12)19(27)28)18-25-11-16(17(24)26-18)29-20(22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h6,8-11,20H,2-5,7H2,1H3,(H2,24,25,26);1H,(H3,9,11,12).

What are the key properties of 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 585.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-5-(difluoromethoxy)pyrimidin-2-yl]-7-fluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).