2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

C22H22F2N2O6S — CID 20697287

IUPAC2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)(O)[C@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C22H22F2N2O6S/c1-22(2,29)19(27)12-32-20-16(13-4-7-15(8-5-13)33(3,30)31)11-25-26(21(20)28)14-6-9-17(23)18(24)10-14/h4-11,19,27,29H,12H2,1-3H3/t19-/m1/s1
InChIKeyKEITVRDRGAITGJ-LJQANCHMSA-N
MW480.49 g/mol
LogP2.09
Rot. Bonds7

About 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one

2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (PubChem CID 20697287) has the molecular formula C22H22F2N2O6S and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
PubChem CID20697287
Molecular FormulaC22H22F2N2O6S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one
SMILESCC(C)(O)[C@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C22H22F2N2O6S/c1-22(2,29)19(27)12-32-20-16(13-4-7-15(8-5-13)33(3,30)31)11-25-26(21(20)28)14-6-9-17(23)18(24)10-14/h4-11,19,27,29H,12H2,1-3H3/t19-/m1/s1
InChIKeyKEITVRDRGAITGJ-LJQANCHMSA-N
XLogP2.09
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one 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 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The IUPAC name of 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one (CID 20697287) is 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The canonical SMILES for 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is CC(C)(O)[C@H](O)COc1c(-c2ccc(S(C)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
The InChIKey is KEITVRDRGAITGJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22F2N2O6S/c1-22(2,29)19(27)12-32-20-16(13-4-7-15(8-5-13)33(3,30)31)11-25-26(21(20)28)14-6-9-17(23)18(24)10-14/h4-11,19,27,29H,12H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one?
2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one has a molecular weight of 480.49 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-4-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5-(4-methylsulfonylphenyl)pyridazin-3-one is sourced from PubChem (CID 20697287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).