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

C19H20F3N7O3 — CID 146218056

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

6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218056) has the molecular formula C19H20F3N7O3 and a molecular weight of 451.41 g/mol. Its IUPAC name is 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146218056
• Molecular Formula: C19H20F3N7O3
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.16
• IUPAC Name: 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)COCCNc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C19H20F3N7O3/c20-19(21,22)17-14(11-26-27-18(17)31)24-3-8-32-12-16(30)29-6-4-28(5-7-29)15-2-1-13(9-23)10-25-15/h1-2,10-11H,3-8,12H2,(H2,24,27,31)
• InChIKey: QFLULQVFDORVGZ-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 127.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	2
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-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218056) is 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)COCCNc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

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

The InChIKey is QFLULQVFDORVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N7O3/c20-19(21,22)17-14(11-26-27-18(17)31)24-3-8-32-12-16(30)29-6-4-28(5-7-29)15-2-1-13(9-23)10-25-15/h1-2,10-11H,3-8,12H2,(H2,24,27,31).

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

6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 451.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).