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

C21H23F3N6O4 — CID 146218017

IUPAC6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H23F3N6O4/c1-14(33-8-9-34-16-13-27-28-20(32)19(16)21(22,23)24)10-18(31)30-6-4-29(5-7-30)17-3-2-15(11-25)12-26-17/h2-3,12-14H,4-10H2,1H3,(H,28,32)
InChIKeyKWZKPLYQJNBXJP-UHFFFAOYSA-N
MW480.45 g/mol
LogP1.58
Rot. Bonds8

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

6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218017) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146218017
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OCCOc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C21H23F3N6O4/c1-14(33-8-9-34-16-13-27-28-20(32)19(16)21(22,23)24)10-18(31)30-6-4-29(5-7-30)17-3-2-15(11-25)12-26-17/h2-3,12-14H,4-10H2,1H3,(H,28,32)
InChIKeyKWZKPLYQJNBXJP-UHFFFAOYSA-N
XLogP1.58
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.58
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]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218017) is 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]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]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(CC(=O)N1CCN(c2ccc(C#N)cn2)CC1)OCCOc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KWZKPLYQJNBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O4/c1-14(33-8-9-34-16-13-27-28-20(32)19(16)21(22,23)24)10-18(31)30-6-4-29(5-7-30)17-3-2-15(11-25)12-26-17/h2-3,12-14H,4-10H2,1H3,(H,28,32).
What are the key properties of 6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]ethoxy]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 480.45 g/mol, XLogP of 1.58, 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]butanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).