7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine

C20H19N5O3S — CID 155563692

IUPAC7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccnc(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21
InChIInChI=1S/C20H19N5O3S/c1-3-25-13-22-19-17(12-23-24-20(19)25)14-8-9-21-18(10-14)28-15-6-5-7-16(11-15)29(26,27)4-2/h5-13H,3-4H2,1-2H3
InChIKeyCWBDUNBBWXYMAI-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.49
Rot. Bonds6

About 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine (PubChem CID 155563692) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine
PubChem CID155563692
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccnc(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21
InChIInChI=1S/C20H19N5O3S/c1-3-25-13-22-19-17(12-23-24-20(19)25)14-8-9-21-18(10-14)28-15-6-5-7-16(11-15)29(26,27)4-2/h5-13H,3-4H2,1-2H3
InChIKeyCWBDUNBBWXYMAI-UHFFFAOYSA-N
XLogP3.49
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine (CID 155563692) is 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccnc(Oc4cccc(S(=O)(=O)CC)c4)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine?
The InChIKey is CWBDUNBBWXYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-3-25-13-22-19-17(12-23-24-20(19)25)14-8-9-21-18(10-14)28-15-6-5-7-16(11-15)29(26,27)4-2/h5-13H,3-4H2,1-2H3.
What are the key properties of 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine has a molecular weight of 409.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[2-(3-ethylsulfonylphenoxy)-4-pyridinyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 155563692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).