4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine

C23H23FN4O3S — CID 155567390

IUPAC4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
SMILESCCOc1cc(S(=O)(=O)CC)ccc1-c1cc(-c2cnnc3c2ncn3CC)ccc1F
InChIInChI=1S/C23H23FN4O3S/c1-4-28-14-25-22-19(13-26-27-23(22)28)15-7-10-20(24)18(11-15)17-9-8-16(32(29,30)6-3)12-21(17)31-5-2/h7-14H,4-6H2,1-3H3
InChIKeyOOWHOHOOPNZUII-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.51
Rot. Bonds7

About 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine

4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine (PubChem CID 155567390) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
PubChem CID155567390
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
SMILESCCOc1cc(S(=O)(=O)CC)ccc1-c1cc(-c2cnnc3c2ncn3CC)ccc1F
InChIInChI=1S/C23H23FN4O3S/c1-4-28-14-25-22-19(13-26-27-23(22)28)15-7-10-20(24)18(11-15)17-9-8-16(32(29,30)6-3)12-21(17)31-5-2/h7-14H,4-6H2,1-3H3
InChIKeyOOWHOHOOPNZUII-UHFFFAOYSA-N
XLogP4.51
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine?
The IUPAC name of 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine (CID 155567390) is 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine.
What is the SMILES notation for 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine?
The canonical SMILES for 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine is CCOc1cc(S(=O)(=O)CC)ccc1-c1cc(-c2cnnc3c2ncn3CC)ccc1F.
What is the InChIKey of 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine?
The InChIKey is OOWHOHOOPNZUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-4-28-14-25-22-19(13-26-27-23(22)28)15-7-10-20(24)18(11-15)17-9-8-16(32(29,30)6-3)12-21(17)31-5-2/h7-14H,4-6H2,1-3H3.
What are the key properties of 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine?
4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine has a molecular weight of 454.53 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine is sourced from PubChem (CID 155567390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).