6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C27H26F3N7O4 — CID 146219715

About 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146219715) has the molecular formula C27H26F3N7O4 and a molecular weight of 569.54 g/mol. Its IUPAC name is 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146219715
• Molecular Formula: C27H26F3N7O4
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.20
• IUPAC Name: 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)COCCOc3cccc4c3CN(c3cn[nH]c(=O)c3C(F)(F)F)C4)CC2)nc1
• InChI: InChI=1S/C27H26F3N7O4/c28-27(29,30)25-21(14-33-34-26(25)39)37-15-19-2-1-3-22(20(19)16-37)41-11-10-40-17-24(38)36-8-6-35(7-9-36)23-5-4-18(12-31)13-32-23/h1-5,13-14H,6-11,15-17H2,(H,34,39)
• InChIKey: GLBICYLAZYRDLW-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 127.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146219715) is 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)COCCOc3cccc4c3CN(c3cn[nH]c(=O)c3C(F)(F)F)C4)CC2)nc1.

What is the InChIKey of 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is GLBICYLAZYRDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4/c28-27(29,30)25-21(14-33-34-26(25)39)37-15-19-2-1-3-22(20(19)16-37)41-11-10-40-17-24(38)36-8-6-35(7-9-36)23-5-4-18(12-31)13-32-23/h1-5,13-14H,6-11,15-17H2,(H,34,39).

What are the key properties of 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 569.54 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[2-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]oxy]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146219715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).