4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one

C26H25F7N6O2 — CID 169118193

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one (PubChem CID 169118193) has the molecular formula C26H25F7N6O2 and a molecular weight of 586.51 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one
• PubChem CID: 169118193
• Molecular Formula: C26H25F7N6O2
• Molecular Weight: 586.51 g/mol
• Exact Mass: 586.19
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one
• SMILES: C1CCCCC1.Cn1cc(F)c2cc(-c3ncc(C(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C15H9F4N3O.C6H12.C5H4F3N3O/c1-22-6-12(17)8-2-10(11(16)3-9(8)15(22)23)14-20-4-7(5-21-14)13(18)19;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,13H,1H3;1-6H2;1H,(H3,9,11,12)
• InChIKey: KKYZYXSWNJXNRO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.51
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one (CID 169118193) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one is C1CCCCC1.Cn1cc(F)c2cc(-c3ncc(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;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one?

The InChIKey is KKYZYXSWNJXNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O.C6H12.C5H4F3N3O/c1-22-6-12(17)8-2-10(11(16)3-9(8)15(22)23)14-20-4-7(5-21-14)13(18)19;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,13H,1H3;1-6H2;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one has a molecular weight of 586.51 g/mol, XLogP of 5.92, 2 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;cyclohexane;6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 169118193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).