7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine

C20H17FN4O2S — CID 90217984

IUPAC7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4)c3)cnnc21
InChIInChI=1S/C20H17FN4O2S/c1-3-25-12-22-19-17(11-23-24-20(19)25)14-6-9-18(21)16(10-14)13-4-7-15(8-5-13)28(2,26)27/h4-12H,3H2,1-2H3
InChIKeyWUHRQXVEDDSYLS-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.72
Rot. Bonds4

About 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (PubChem CID 90217984) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
PubChem CID90217984
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4)c3)cnnc21
InChIInChI=1S/C20H17FN4O2S/c1-3-25-12-22-19-17(11-23-24-20(19)25)14-6-9-18(21)16(10-14)13-4-7-15(8-5-13)28(2,26)27/h4-12H,3H2,1-2H3
InChIKeyWUHRQXVEDDSYLS-UHFFFAOYSA-N
XLogP3.72
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (CID 90217984) is 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The InChIKey is WUHRQXVEDDSYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-3-25-12-22-19-17(11-23-24-20(19)25)14-6-9-18(21)16(10-14)13-4-7-15(8-5-13)28(2,26)27/h4-12H,3H2,1-2H3.
What are the key properties of 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine has a molecular weight of 396.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 90217984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).