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

C22H21FN4O3S — CID 90218039

IUPAC4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C(C)C)ccc1F
InChIInChI=1S/C22H21FN4O3S/c1-13(2)27-12-24-21-18(11-25-26-22(21)27)14-5-8-19(23)17(9-14)16-7-6-15(31(4,28)29)10-20(16)30-3/h5-13H,1-4H3
InChIKeyATANXXIRELYOTO-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.29
Rot. Bonds5

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

4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine (PubChem CID 90218039) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine
PubChem CID90218039
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C(C)C)ccc1F
InChIInChI=1S/C22H21FN4O3S/c1-13(2)27-12-24-21-18(11-25-26-22(21)27)14-5-8-19(23)17(9-14)16-7-6-15(31(4,28)29)10-20(16)30-3/h5-13H,1-4H3
InChIKeyATANXXIRELYOTO-UHFFFAOYSA-N
XLogP4.29
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine?
The IUPAC name of 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine (CID 90218039) is 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine.
What is the SMILES notation for 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine?
The canonical SMILES for 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine is COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C(C)C)ccc1F.
What is the InChIKey of 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine?
The InChIKey is ATANXXIRELYOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-13(2)27-12-24-21-18(11-25-26-22(21)27)14-5-8-19(23)17(9-14)16-7-6-15(31(4,28)29)10-20(16)30-3/h5-13H,1-4H3.
What are the key properties of 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine?
4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine has a molecular weight of 440.50 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]-7-propan-2-ylimidazo[4,5-c]pyridazine is sourced from PubChem (CID 90218039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).