2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one

C24H20F2N4O6S2 — CID 171358380

IUPAC2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one
SMILESO=c1c(OCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCO)cnn1-c1cccc(F)c1
InChIInChI=1S/C24H20F2N4O6S2/c25-15-3-1-5-17(11-15)29-23(33)21(35-9-7-31)19(13-27-29)37-38-20-14-28-30(18-6-2-4-16(26)12-18)24(34)22(20)36-10-8-32/h1-6,11-14,31-32H,7-10H2
InChIKeyORHJVAMOFKBOJL-UHFFFAOYSA-N
MW562.58 g/mol
LogP2.60
Rot. Bonds11

About 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one

2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one (PubChem CID 171358380) has the molecular formula C24H20F2N4O6S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one
PubChem CID171358380
Molecular FormulaC24H20F2N4O6S2
Molecular Weight562.58 g/mol
Exact Mass562.08
IUPAC Name2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one
SMILESO=c1c(OCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCO)cnn1-c1cccc(F)c1
InChIInChI=1S/C24H20F2N4O6S2/c25-15-3-1-5-17(11-15)29-23(33)21(35-9-7-31)19(13-27-29)37-38-20-14-28-30(18-6-2-4-16(26)12-18)24(34)22(20)36-10-8-32/h1-6,11-14,31-32H,7-10H2
InChIKeyORHJVAMOFKBOJL-UHFFFAOYSA-N
XLogP2.60
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-(7-fluoro-7-methyloctoxy)-2-(3-fluorophenyl)-5-(4-propan-2-ylsulfanylpiperazin-1-yl)pyridazin-3-one
CID 118350533
4-bromo-2-(3-fluorophenyl)-5-methylpyridazin-3-one
CID 13187397
2-[1-(3-fluorophenyl)-5-methoxypyrazol-4-yl]acetic acid
CID 115069042
2-(3,4-difluorophenyl)-4-[(3S)-3-hydroxybutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
CID 54014855
1-(3-fluorophenyl)-6-methyl-5H-pyrazolo[4,5-c]pyridin-4-one
CID 155545562
1-(3-fluorophenyl)-6-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136816869
5-bromo-1-(3-fluorophenyl)pyrazol-4-amine
CID 115047672
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679
5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 22475388
4-[1-(3-chlorophenyl)-6-oxo-5-pentoxypyridazin-4-yl]benzenesulfonamide
CID 174375448
[4-[1-(3-chlorophenyl)-5-[(3-fluorophenyl)methyl]-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174376323
4-[(2S)-2-hydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CID 54378316

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one?
The IUPAC name of 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one (CID 171358380) is 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one is O=c1c(OCCO)c(SSc2cnn(-c3cccc(F)c3)c(=O)c2OCCO)cnn1-c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one?
The InChIKey is ORHJVAMOFKBOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O6S2/c25-15-3-1-5-17(11-15)29-23(33)21(35-9-7-31)19(13-27-29)37-38-20-14-28-30(18-6-2-4-16(26)12-18)24(34)22(20)36-10-8-32/h1-6,11-14,31-32H,7-10H2.
What are the key properties of 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one?
2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one has a molecular weight of 562.58 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[[1-(3-fluorophenyl)-5-(2-hydroxyethoxy)-6-oxopyridazin-4-yl]disulfanyl]-4-(2-hydroxyethoxy)pyridazin-3-one is sourced from PubChem (CID 171358380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).