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

C23H21FN4O4S — CID 155511716

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5COC5)cc4OC)c3)cnnc21
InChIInChI=1S/C23H21FN4O4S/c1-3-28-13-25-22-19(10-26-27-23(22)28)14-4-7-20(24)18(8-14)17-6-5-15(9-21(17)31-2)33(29,30)16-11-32-12-16/h4-10,13,16H,3,11-12H2,1-2H3
InChIKeyIOTTZTQHPNEALB-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.50
Rot. Bonds6

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

7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine (PubChem CID 155511716) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine
PubChem CID155511716
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5COC5)cc4OC)c3)cnnc21
InChIInChI=1S/C23H21FN4O4S/c1-3-28-13-25-22-19(10-26-27-23(22)28)14-4-7-20(24)18(8-14)17-6-5-15(9-21(17)31-2)33(29,30)16-11-32-12-16/h4-10,13,16H,3,11-12H2,1-2H3
InChIKeyIOTTZTQHPNEALB-UHFFFAOYSA-N
XLogP3.50
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine (CID 155511716) is 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C5COC5)cc4OC)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine?
The InChIKey is IOTTZTQHPNEALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-3-28-13-25-22-19(10-26-27-23(22)28)14-4-7-20(24)18(8-14)17-6-5-15(9-21(17)31-2)33(29,30)16-11-32-12-16/h4-10,13,16H,3,11-12H2,1-2H3.
What are the key properties of 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine has a molecular weight of 468.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 155511716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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