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

C24H20F7N7O2 — CID 176687753

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

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 176687753) has the molecular formula C24H20F7N7O2 and a molecular weight of 571.46 g/mol. Its IUPAC name is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 176687753
• Molecular Formula: C24H20F7N7O2
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.16
• IUPAC Name: 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: CC(CCCn1cc(F)c2cc(-c3ncc(C(F)F)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H20F7N7O2/c1-10(35-17-8-34-37-22(39)18(17)24(29,30)31)3-2-4-38-9-16(26)11-5-13(15(25)6-12(11)23(38)40)21-33-7-14(19(27)28)20(32)36-21/h5-10,19H,2-4H2,1H3,(H2,32,33,36)(H2,35,37,39)
• InChIKey: JQWBIVPNLMJRRK-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 176687753) is 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

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

The canonical SMILES for 6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is CC(CCCn1cc(F)c2cc(-c3ncc(C(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-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is JQWBIVPNLMJRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F7N7O2/c1-10(35-17-8-34-37-22(39)18(17)24(29,30)31)3-2-4-38-9-16(26)11-5-13(15(25)6-12(11)23(38)40)21-33-7-14(19(27)28)20(32)36-21/h5-10,19H,2-4H2,1H3,(H2,32,33,36)(H2,35,37,39).

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

6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 571.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 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]-4,7-difluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 176687753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).