7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine

C21H19FN4O3S — CID 155525243

IUPAC7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21
InChIInChI=1S/C21H19FN4O3S/c1-3-26-13-23-20-17(12-24-25-21(20)26)14-8-9-18(22)19(10-14)29-15-6-5-7-16(11-15)30(27,28)4-2/h5-13H,3-4H2,1-2H3
InChIKeyBWHFICYJONCVGZ-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.24
Rot. Bonds6

About 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine (PubChem CID 155525243) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
PubChem CID155525243
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21
InChIInChI=1S/C21H19FN4O3S/c1-3-26-13-23-20-17(12-24-25-21(20)26)14-8-9-18(22)19(10-14)29-15-6-5-7-16(11-15)30(27,28)4-2/h5-13H,3-4H2,1-2H3
InChIKeyBWHFICYJONCVGZ-UHFFFAOYSA-N
XLogP4.24
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Darigabat
CID 76287260
2-Benzyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 42641405
7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958027
2-Isopropyl-3-(3-(3-(methylsulfonyl)benzyloxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136346
2-Isopropyl-8-(trifluoromethyl)-3-(3-(3-(trifluoromethylsulfonyl)phenoxy)phenyl)imidazo[1,2-a]pyridine
CID 44136351
2-Isopropyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 44136604
2-Tert-butyl-3-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136717
3-{3-[3-(Methylsulfonyl)phenoxy]phenyl}-2-phenyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136969
2-Ethyl-3-(3-((3-(methylsulfonyl)phenoxy)methyl)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137229
2-Methyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137366
3-(3-(3-(Ethylsulfonyl)phenoxy)phenyl)-2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137367
2-Isopropyl-3-(3-(3-(methylsulfonylmethyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137369

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine (CID 155525243) is 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
The InChIKey is BWHFICYJONCVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-3-26-13-23-20-17(12-24-25-21(20)26)14-8-9-18(22)19(10-14)29-15-6-5-7-16(11-15)30(27,28)4-2/h5-13H,3-4H2,1-2H3.
What are the key properties of 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine has a molecular weight of 426.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 155525243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).