7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

C24H18F8N6O3 — CID 169118849

About 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one

7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (PubChem CID 169118849) has the molecular formula C24H18F8N6O3 and a molecular weight of 590.43 g/mol. Its IUPAC name is 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
• PubChem CID: 169118849
• Molecular Formula: C24H18F8N6O3
• Molecular Weight: 590.43 g/mol
• Exact Mass: 590.13
• IUPAC Name: 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
• SMILES: CC(O)(CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H18F8N6O3/c1-22(41,36-14-10-35-37-20(39)16(14)24(30,31)32)4-2-5-38-6-3-11-7-13(17(25)18(26)15(11)21(38)40)19-33-8-12(9-34-19)23(27,28)29/h3,6-10,41H,2,4-5H2,1H3,(H2,36,37,39)
• InChIKey: XWLAQZXUFQPZTD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.43
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The IUPAC name of 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one (CID 169118849) is 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one.

What is the SMILES notation for 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The canonical SMILES for 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is CC(O)(CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

The InChIKey is XWLAQZXUFQPZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8N6O3/c1-22(41,36-14-10-35-37-20(39)16(14)24(30,31)32)4-2-5-38-6-3-11-7-13(17(25)18(26)15(11)21(38)40)19-33-8-12(9-34-19)23(27,28)29/h3,6-10,41H,2,4-5H2,1H3,(H2,36,37,39).

What are the key properties of 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one?

7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one has a molecular weight of 590.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-2-[4-hydroxy-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).