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

C27H26F3N7O3 — CID 170219909

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

6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 170219909) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170219909
• Molecular Formula: C27H26F3N7O3
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.20
• IUPAC Name: 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCOCC3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C27H26F3N7O3/c28-27(29,30)25-21(15-33-34-26(25)39)37-16-19-3-1-2-4-20(19)22(37)17-40-12-7-24(38)36-10-8-35(9-11-36)23-6-5-18(13-31)14-32-23/h1-6,14-15,22H,7-12,16-17H2,(H,34,39)
• InChIKey: YFUFIUUVUIKPEH-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• 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	2.87
H-Bond Donors ≤ 5	1
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-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 170219909) is 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOCC3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

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

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

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

6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 553.55 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170219909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).