7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine

C21H19FN4O3S — CID 90218025

IUPAC7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4OC)c3)cnnc21
InChIInChI=1S/C21H19FN4O3S/c1-4-26-12-23-20-17(11-24-25-21(20)26)13-5-8-18(22)16(9-13)15-7-6-14(30(3,27)28)10-19(15)29-2/h5-12H,4H2,1-3H3
InChIKeyXMEKCOQJJFUWHE-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.73
Rot. Bonds5

About 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (PubChem CID 90218025) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
PubChem CID90218025
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4OC)c3)cnnc21
InChIInChI=1S/C21H19FN4O3S/c1-4-26-12-23-20-17(11-24-25-21(20)26)13-5-8-18(22)16(9-13)15-7-6-14(30(3,27)28)10-19(15)29-2/h5-12H,4H2,1-3H3
InChIKeyXMEKCOQJJFUWHE-UHFFFAOYSA-N
XLogP3.73
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (CID 90218025) is 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(C)(=O)=O)cc4OC)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The InChIKey is XMEKCOQJJFUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-4-26-12-23-20-17(11-24-25-21(20)26)13-5-8-18(22)16(9-13)15-7-6-14(30(3,27)28)10-19(15)29-2/h5-12H,4H2,1-3H3.
What are the key properties of 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine has a molecular weight of 426.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 90218025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).