2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one

C23H23F3N2O3S — CID 54040506

IUPAC2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one
SMILESCC(C)CCCc1c(-c2ccc(S(C)(=O)=O)c(F)c2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C23H23F3N2O3S/c1-14(2)5-4-6-17-18(15-7-10-22(21(26)11-15)32(3,30)31)13-27-28(23(17)29)16-8-9-19(24)20(25)12-16/h7-14H,4-6H2,1-3H3
InChIKeyLLZDUAMCNRMUJL-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.70
Rot. Bonds7

About 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one

2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one (PubChem CID 54040506) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one
PubChem CID54040506
Molecular FormulaC23H23F3N2O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC Name2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one
SMILESCC(C)CCCc1c(-c2ccc(S(C)(=O)=O)c(F)c2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C23H23F3N2O3S/c1-14(2)5-4-6-17-18(15-7-10-22(21(26)11-15)32(3,30)31)13-27-28(23(17)29)16-8-9-19(24)20(25)12-16/h7-14H,4-6H2,1-3H3
InChIKeyLLZDUAMCNRMUJL-UHFFFAOYSA-N
XLogP4.70
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one?
The IUPAC name of 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one (CID 54040506) is 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one is CC(C)CCCc1c(-c2ccc(S(C)(=O)=O)c(F)c2)cnn(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one?
The InChIKey is LLZDUAMCNRMUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-14(2)5-4-6-17-18(15-7-10-22(21(26)11-15)32(3,30)31)13-27-28(23(17)29)16-8-9-19(24)20(25)12-16/h7-14H,4-6H2,1-3H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one?
2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one has a molecular weight of 464.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-4-(4-methylpentyl)pyridazin-3-one is sourced from PubChem (CID 54040506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).