4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one

C26H38F2N4O2S — CID 118350533

IUPAC4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
SMILESCC(C)SN1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OCCCCCCC(C)(C)F)CC1
InChIInChI=1S/C26H38F2N4O2S/c1-20(2)35-31-15-13-30(14-16-31)23-19-29-32(22-11-9-10-21(27)18-22)25(33)24(23)34-17-8-6-5-7-12-26(3,4)28/h9-11,18-20H,5-8,12-17H2,1-4H3
InChIKeyVQDUYVQNJSDETB-UHFFFAOYSA-N
MW508.68 g/mol
LogP5.63
Rot. Bonds12

About 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one

4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one (PubChem CID 118350533) has the molecular formula C26H38F2N4O2S and a molecular weight of 508.68 g/mol. Its IUPAC name is 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
PubChem CID118350533
Molecular FormulaC26H38F2N4O2S
Molecular Weight508.68 g/mol
Exact Mass508.27
IUPAC Name4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
SMILESCC(C)SN1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OCCCCCCC(C)(C)F)CC1
InChIInChI=1S/C26H38F2N4O2S/c1-20(2)35-31-15-13-30(14-16-31)23-19-29-32(22-11-9-10-21(27)18-22)25(33)24(23)34-17-8-6-5-7-12-26(3,4)28/h9-11,18-20H,5-8,12-17H2,1-4H3
InChIKeyVQDUYVQNJSDETB-UHFFFAOYSA-N
XLogP5.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one
CID 171358380
CID 163513563
CID 163513563
2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)-5-[4-[(4-iodophenyl)methylsulfanyl]piperazin-1-yl]pyridazin-3-one
CID 118351020
5-[4-[(3-aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(3,3-dimethylbutan-2-yloxy)pyridazin-3-one
CID 25069876
[4-[5-(cyclopentylmethoxy)-1-(3,5-difluorophenyl)-6-oxopyridazin-4-yl]piperazin-1-yl]-propan-2-ylsulfanium
CID 148551282
5-[4-[(4-bromophenyl)methylsulfanyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350972
5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
CID 118351158
5-[4-[(3-aminophenyl)methylsulfanyloxy]piperazin-1-yl]-2-(3-chlorophenyl)-4-(2,2-dimethylhexoxy)pyridazin-3-one
CID 118351046
2-(3,5-difluorophenyl)-4-[(1-methylcyclopropyl)methoxy]-5-[4-(pyridin-3-ylmethylamino)sulfanylpiperazin-1-yl]pyridazin-3-one
CID 118351122
2-(3-ethenylphenyl)-4-[(1-methylcyclopropyl)methoxy]-5-piperazin-1-ylpyridazin-3-one
CID 145478723
2-(3-chlorophenyl)-5-[4-[3-methoxy-2-(methoxymethyl)propyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350717
2-(3-chlorophenyl)-4-cyclopentyloxy-5-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-one
CID 54585687

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one (CID 118350533) is 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one is CC(C)SN1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OCCCCCCC(C)(C)F)CC1.
What is the InChIKey of 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is VQDUYVQNJSDETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N4O2S/c1-20(2)35-31-15-13-30(14-16-31)23-19-29-32(22-11-9-10-21(27)18-22)25(33)24(23)34-17-8-6-5-7-12-26(3,4)28/h9-11,18-20H,5-8,12-17H2,1-4H3.
What are the key properties of 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one?
4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 508.68 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 118350533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).