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

C28H28F3N7O3 — CID 146218565

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

6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218565) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146218565
• Molecular Formula: C28H28F3N7O3
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)CCCOCC3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C28H28F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-2,4-5,7-8,15-16,23H,3,6,9-13,17-18H2,(H,35,40)
• InChIKey: HMMICTBSOSKDTA-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	3.26
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-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218565) is 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCCOCC3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

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

The InChIKey is HMMICTBSOSKDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-2,4-5,7-8,15-16,23H,3,6,9-13,17-18H2,(H,35,40).

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

6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 567.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).