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

C22H25F3N6O5 — CID 146218480

IUPAC6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCC(COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F3N6O5/c1-34-13-16(36-17-12-28-29-21(33)20(17)22(23,24)25)14-35-9-4-19(32)31-7-5-30(6-8-31)18-3-2-15(10-26)11-27-18/h2-3,11-12,16H,4-9,13-14H2,1H3,(H,29,33)
InChIKeyDJJLBTLHZBAFBA-UHFFFAOYSA-N
MW510.47 g/mol
LogP1.20
Rot. Bonds10

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

6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218480) has the molecular formula C22H25F3N6O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146218480
Molecular FormulaC22H25F3N6O5
Molecular Weight510.47 g/mol
Exact Mass510.18
IUPAC Name6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCOCC(COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H25F3N6O5/c1-34-13-16(36-17-12-28-29-21(33)20(17)22(23,24)25)14-35-9-4-19(32)31-7-5-30(6-8-31)18-3-2-15(10-26)11-27-18/h2-3,11-12,16H,4-9,13-14H2,1H3,(H,29,33)
InChIKeyDJJLBTLHZBAFBA-UHFFFAOYSA-N
XLogP1.20
TPSA133.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218480) is 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is COCC(COCCC(=O)N1CCN(c2ccc(C#N)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DJJLBTLHZBAFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O5/c1-34-13-16(36-17-12-28-29-21(33)20(17)22(23,24)25)14-35-9-4-19(32)31-7-5-30(6-8-31)18-3-2-15(10-26)11-27-18/h2-3,11-12,16H,4-9,13-14H2,1H3,(H,29,33).
What are the key properties of 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 510.47 g/mol, XLogP of 1.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[3-methoxy-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]propoxy]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).