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

C24H19F7N6O2 — CID 169118863

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

7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one (PubChem CID 169118863) has the molecular formula C24H19F7N6O2 and a molecular weight of 556.44 g/mol. Its IUPAC name is 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one
• PubChem CID: 169118863
• Molecular Formula: C24H19F7N6O2
• Molecular Weight: 556.44 g/mol
• Exact Mass: 556.15
• IUPAC Name: 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3cnc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H19F7N6O2/c1-12(35-18-10-34-36-21(38)20(18)24(29,30)31)3-2-5-37-6-4-13-7-15(16(25)8-14(13)22(37)39)17-9-33-19(11-32-17)23(26,27)28/h4,6-12H,2-3,5H2,1H3,(H2,35,36,38)/t12-/m0/s1
• InChIKey: IGDQPNAWIZGRLF-LBPRGKRZSA-N
• XLogP: 5.00
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one (CID 169118863) is 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one.

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

The canonical SMILES for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3cnc(C(F)(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is IGDQPNAWIZGRLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19F7N6O2/c1-12(35-18-10-34-36-21(38)20(18)24(29,30)31)3-2-5-37-6-4-13-7-15(16(25)8-14(13)22(37)39)17-9-33-19(11-32-17)23(26,27)28/h4,6-12H,2-3,5H2,1H3,(H2,35,36,38)/t12-/m0/s1.

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

7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one has a molecular weight of 556.44 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(trifluoromethyl)pyrazin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 169118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).