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

C19H20F3N7O3 — CID 154826172

IUPAC6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COCC/N=C3\C=NNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=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/h1-2,10-11,17H,3-8,12H2,(H,27,31)/b24-14+
InChIKeyQMNHDXWXGKBWKN-ZVHZXABRSA-N
MW451.41 g/mol
LogP0.35
Rot. Bonds6

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

6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 154826172) 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-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID154826172
Molecular FormulaC19H20F3N7O3
Molecular Weight451.41 g/mol
Exact Mass451.16
IUPAC Name6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)COCC/N=C3\C=NNC(=O)C3C(F)(F)F)CC2)nc1
InChIInChI=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/h1-2,10-11,17H,3-8,12H2,(H,27,31)/b24-14+
InChIKeyQMNHDXWXGKBWKN-ZVHZXABRSA-N
XLogP0.35
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10550105, Example 76
CID 154825752
US10550105, Example 77
CID 154825753
US10550105, Example 78
CID 154825754
US10550105, Example 88
CID 154825765
US10550105, Example 90
CID 154825767
US10550105, Example 92
CID 154825769
US10550105, Example 94A
CID 154825772
US10550105, Example 94B
CID 154825773
US10550105, Example 98
CID 154825777
US10550105, Example 100A
CID 154825779
US10550105, Example 106
CID 154825785
US10550105, Example 107
CID 154825786

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 154826172) is 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]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-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)COCC/N=C3\C=NNC(=O)C3C(F)(F)F)CC2)nc1.
What is the InChIKey of 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QMNHDXWXGKBWKN-ZVHZXABRSA-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/h1-2,10-11,17H,3-8,12H2,(H,27,31)/b24-14+.
What are the key properties of 6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 451.41 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 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-ylidene]amino]ethoxy]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154826172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).