5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one

C20H27F5N6O2 — CID 171492948

IUPAC5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one
SMILESCC(OCCCN1CCN(C2N=CC(C(F)(F)F)=CN2)CC1)c1cc(C(C)(F)F)c(=O)[nH]n1
InChIInChI=1S/C20H27F5N6O2/c1-13(16-10-15(19(2,21)22)17(32)29-28-16)33-9-3-4-30-5-7-31(8-6-30)18-26-11-14(12-27-18)20(23,24)25/h10-13,18,26H,3-9H2,1-2H3,(H,29,32)
InChIKeyQAMYANZDSVFPFJ-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.37
Rot. Bonds8

About 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one

5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one (PubChem CID 171492948) has the molecular formula C20H27F5N6O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one
PubChem CID171492948
Molecular FormulaC20H27F5N6O2
Molecular Weight478.47 g/mol
Exact Mass478.21
IUPAC Name5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one
SMILESCC(OCCCN1CCN(C2N=CC(C(F)(F)F)=CN2)CC1)c1cc(C(C)(F)F)c(=O)[nH]n1
InChIInChI=1S/C20H27F5N6O2/c1-13(16-10-15(19(2,21)22)17(32)29-28-16)33-9-3-4-30-5-7-31(8-6-30)18-26-11-14(12-27-18)20(23,24)25/h10-13,18,26H,3-9H2,1-2H3,(H,29,32)
InChIKeyQAMYANZDSVFPFJ-UHFFFAOYSA-N
XLogP2.37
TPSA85.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one 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

3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492660
3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492874
3-[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]oxymethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493047
3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493080
3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493208
3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493342
4-methyl-3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493376
3-[(1R)-1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493497
3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493543

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one?
The IUPAC name of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one (CID 171492948) is 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one is CC(OCCCN1CCN(C2N=CC(C(F)(F)F)=CN2)CC1)c1cc(C(C)(F)F)c(=O)[nH]n1.
What is the InChIKey of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one?
The InChIKey is QAMYANZDSVFPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F5N6O2/c1-13(16-10-15(19(2,21)22)17(32)29-28-16)33-9-3-4-30-5-7-31(8-6-30)18-26-11-14(12-27-18)20(23,24)25/h10-13,18,26H,3-9H2,1-2H3,(H,29,32).
What are the key properties of 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one?
5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one has a molecular weight of 478.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-3-[1-[3-[4-[5-(trifluoromethyl)-1,2-dihydropyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-1H-pyridazin-6-one is sourced from PubChem (CID 171492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).