6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one

C25H23F6N7O4 — CID 170337182

About 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one

6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (PubChem CID 170337182) has the molecular formula C25H23F6N7O4 and a molecular weight of 599.49 g/mol. Its IUPAC name is 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
• PubChem CID: 170337182
• Molecular Formula: C25H23F6N7O4
• Molecular Weight: 599.49 g/mol
• Exact Mass: 599.17
• IUPAC Name: 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
• SMILES: COc1ncc(-c2cc3ccn(CCCC(COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N
• InChI: InChI=1S/C25H23F6N7O4/c1-41-22-20(32)36-17(9-33-22)15-7-12-4-6-38(23(40)14(12)8-16(15)26)5-2-3-13(11-42-24(27)28)35-18-10-34-37-21(39)19(18)25(29,30)31/h4,6-10,13,24H,2-3,5,11H2,1H3,(H2,32,36)(H2,35,37,39)
• InChIKey: KXNBIWYOHNMACY-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (CID 170337182) is 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

What is the SMILES notation for 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The canonical SMILES for 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is COc1ncc(-c2cc3ccn(CCCC(COC(F)F)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3cc2F)nc1N.

What is the InChIKey of 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The InChIKey is KXNBIWYOHNMACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N7O4/c1-41-22-20(32)36-17(9-33-22)15-7-12-4-6-38(23(40)14(12)8-16(15)26)5-2-3-13(11-42-24(27)28)35-18-10-34-37-21(39)19(18)25(29,30)31/h4,6-10,13,24H,2-3,5,11H2,1H3,(H2,32,36)(H2,35,37,39).

What are the key properties of 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 599.49 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-amino-5-methoxypyrazin-2-yl)-2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 170337182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).