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

C27H26F3N7O3 — CID 154826168

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

6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826168) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154826168
• Molecular Formula: C27H26F3N7O3
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.20
• IUPAC Name: 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCOCc3cccc4c3CN(C3=CN=NC(=O)C3C(F)(F)F)C4)CC2)nc1
• InChI: InChI=1S/C27H26F3N7O3/c28-27(29,30)25-22(14-33-34-26(25)39)37-15-19-2-1-3-20(21(19)16-37)17-40-11-6-24(38)36-9-7-35(8-10-36)23-5-4-18(12-31)13-32-23/h1-5,13-14,25H,6-11,15-17H2
• InChIKey: MCLJVAZCOGPICJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 114.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826168) is 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOCc3cccc4c3CN(C3=CN=NC(=O)C3C(F)(F)F)C4)CC2)nc1.

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

The InChIKey is MCLJVAZCOGPICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c28-27(29,30)25-22(14-33-34-26(25)39)37-15-19-2-1-3-20(21(19)16-37)17-40-11-6-24(38)36-9-7-35(8-10-36)23-5-4-18(12-31)13-32-23/h1-5,13-14,25H,6-11,15-17H2.

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

6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 553.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[2-[3-oxo-4-(trifluoromethyl)-4H-pyridazin-5-yl]-1,3-dihydroisoindol-4-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).