6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one

C24H20F6N6O3 — CID 176688129

About 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one (PubChem CID 176688129) has the molecular formula C24H20F6N6O3 and a molecular weight of 554.45 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
• PubChem CID: 176688129
• Molecular Formula: C24H20F6N6O3
• Molecular Weight: 554.45 g/mol
• Exact Mass: 554.15
• IUPAC Name: 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
• SMILES: CC(CCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H20F6N6O3/c1-11(39-17-10-33-35-22(37)18(17)24(28,29)30)3-2-5-36-6-4-12-7-14(16(25)8-13(12)23(36)38)21-32-9-15(19(26)27)20(31)34-21/h4,6-11,19H,2-3,5H2,1H3,(H,35,37)(H2,31,32,34)
• InChIKey: UXNVFZDYXIQNSH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.45
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one (CID 176688129) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one.

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

The canonical SMILES for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one is CC(CCCn1ccc2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one?

The InChIKey is UXNVFZDYXIQNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N6O3/c1-11(39-17-10-33-35-22(37)18(17)24(28,29)30)3-2-5-36-6-4-12-7-14(16(25)8-13(12)23(36)38)21-32-9-15(19(26)27)20(31)34-21/h4,6-11,19H,2-3,5H2,1H3,(H,35,37)(H2,31,32,34).

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

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one has a molecular weight of 554.45 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176688129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).