6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

C26H25F4N7O3 — CID 169118123

About 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one

6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (PubChem CID 169118123) has the molecular formula C26H25F4N7O3 and a molecular weight of 559.52 g/mol. Its IUPAC name is 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
• PubChem CID: 169118123
• Molecular Formula: C26H25F4N7O3
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.20
• IUPAC Name: 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
• SMILES: COc1ncc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)nc1N
• InChI: InChI=1S/C26H25F4N7O3/c1-40-24-22(31)35-19(10-32-24)17-8-14-5-6-37(25(39)16(14)9-18(17)27)12-13-3-2-4-15(7-13)34-20-11-33-36-23(38)21(20)26(28,29)30/h5-6,8-11,13,15H,2-4,7,12H2,1H3,(H2,31,35)(H2,34,36,38)/t13-,15+/m1/s1
• InChIKey: OEQNZHNFXMFYII-HIFRSBDPSA-N
• XLogP: 3.96
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The IUPAC name of 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one (CID 169118123) is 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one.

What is the SMILES notation for 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The canonical SMILES for 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is COc1ncc(-c2cc3ccn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)nc1N.

What is the InChIKey of 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

The InChIKey is OEQNZHNFXMFYII-HIFRSBDPSA-N. The full InChI is InChI=1S/C26H25F4N7O3/c1-40-24-22(31)35-19(10-32-24)17-8-14-5-6-37(25(39)16(14)9-18(17)27)12-13-3-2-4-15(7-13)34-20-11-33-36-23(38)21(20)26(28,29)30/h5-6,8-11,13,15H,2-4,7,12H2,1H3,(H2,31,35)(H2,34,36,38)/t13-,15+/m1/s1.

What are the key properties of 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one?

6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one has a molecular weight of 559.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-amino-5-methoxypyrazin-2-yl)-7-fluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one is sourced from PubChem (CID 169118123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).