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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Related Compounds

Darigabat
CID 76287260
4-(6-Chloro-4'-(ethylsulfonyl)-2'-methoxy-[1,1'-biphenyl]-3-yl)-7-ethyl-7H-imidazo[4,5-c]pyridazine
CID 86723221
5-(7-Ethyl-7H-imidazo[4,5-c]pyridazin-4-yl)-4'-(ethylsulfonyl)-2'-methoxy-[1,1'-biphenyl]-2-carbonitrile
CID 86723223
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218012
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218025
4-[3-(4-Cyclopropylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 90218258
US10538523, Example 1
CID 129235092
7-Ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine
CID 155511716
3-[5-(7-Ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxybenzonitrile
CID 155513761
7-Ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525243
4-[5-(7-Ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile
CID 155557616
4-[3-(2-Ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 155567390

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).