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

C20H21F3N6O4 — CID 146218331

IUPAC6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C20H21F3N6O4/c21-20(22,23)18-15(13-26-27-19(18)31)33-10-9-32-8-3-17(30)29-6-4-28(5-7-29)16-2-1-14(11-24)12-25-16/h1-2,12-13H,3-10H2,(H,27,31)
InChIKeyNDHIUIJHRYGKHV-UHFFFAOYSA-N
MW466.42 g/mol
LogP1.19
Rot. Bonds8

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

6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218331) has the molecular formula C20H21F3N6O4 and a molecular weight of 466.42 g/mol. Its IUPAC name is 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146218331
Molecular FormulaC20H21F3N6O4
Molecular Weight466.42 g/mol
Exact Mass466.16
IUPAC Name6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)CCOCCOc3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
InChIInChI=1S/C20H21F3N6O4/c21-20(22,23)18-15(13-26-27-19(18)31)33-10-9-32-8-3-17(30)29-6-4-28(5-7-29)16-2-1-14(11-24)12-25-16/h1-2,12-13H,3-10H2,(H,27,31)
InChIKeyNDHIUIJHRYGKHV-UHFFFAOYSA-N
XLogP1.19
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218331) is 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]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]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)CCOCCOc3cn[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]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NDHIUIJHRYGKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O4/c21-20(22,23)18-15(13-26-27-19(18)31)33-10-9-32-8-3-17(30)29-6-4-28(5-7-29)16-2-1-14(11-24)12-25-16/h1-2,12-13H,3-10H2,(H,27,31).
What are the key properties of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 466.42 g/mol, XLogP of 1.19, 8 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]oxy]ethoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).