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

C22H19FN4O3S — CID 90217630

IUPAC7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CC2)ccc1F
InChIInChI=1S/C22H19FN4O3S/c1-30-20-10-15(31(2,28)29)6-7-16(20)17-9-13(3-8-19(17)23)18-11-25-26-22-21(18)24-12-27(22)14-4-5-14/h3,6-12,14H,4-5H2,1-2H3
InChIKeyHOAUSCIFFXMGAW-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.05
Rot. Bonds5

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

7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (PubChem CID 90217630) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
PubChem CID90217630
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
SMILESCOc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CC2)ccc1F
InChIInChI=1S/C22H19FN4O3S/c1-30-20-10-15(31(2,28)29)6-7-16(20)17-9-13(3-8-19(17)23)18-11-25-26-22-21(18)24-12-27(22)14-4-5-14/h3,6-12,14H,4-5H2,1-2H3
InChIKeyHOAUSCIFFXMGAW-UHFFFAOYSA-N
XLogP4.05
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine (CID 90217630) is 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is COc1cc(S(C)(=O)=O)ccc1-c1cc(-c2cnnc3c2ncn3C2CC2)ccc1F.
What is the InChIKey of 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
The InChIKey is HOAUSCIFFXMGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-30-20-10-15(31(2,28)29)6-7-16(20)17-9-13(3-8-19(17)23)18-11-25-26-22-21(18)24-12-27(22)14-4-5-14/h3,6-12,14H,4-5H2,1-2H3.
What are the key properties of 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine?
7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine has a molecular weight of 438.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 90217630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).