4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C26H23F9N6O2 — CID 176689165

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 176689165) has the molecular formula C26H23F9N6O2 and a molecular weight of 622.49 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
• PubChem CID: 176689165
• Molecular Formula: C26H23F9N6O2
• Molecular Weight: 622.49 g/mol
• Exact Mass: 622.17
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
• SMILES: Cn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O.FC1(F)CCCCC1.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C15H9F4N3O.C6H10F2.C5H4F3N3O/c1-22-3-2-8-4-11(12(16)5-10(8)14(22)23)13-20-6-9(7-21-13)15(17,18)19;7-6(8)4-2-1-3-5-6;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-7H,1H3;1-5H2;1H,(H3,9,11,12)
• InChIKey: GBBJQSPOKYCSEJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 119.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	6.11
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;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 176689165) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

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

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is Cn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O.FC1(F)CCCCC1.Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is GBBJQSPOKYCSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3O.C6H10F2.C5H4F3N3O/c1-22-3-2-8-4-11(12(16)5-10(8)14(22)23)13-20-6-9(7-21-13)15(17,18)19;7-6(8)4-2-1-3-5-6;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-7H,1H3;1-5H2;1H,(H3,9,11,12).

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

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 622.49 g/mol, XLogP of 6.11, 1 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;1,1-difluorocyclohexane;7-fluoro-2-methyl-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 176689165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).