ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate

C22H26BrN3O3 — CID 68804183

IUPACethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(COC)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C22H26BrN3O3/c1-4-17-9-10-20-22(15-11-16(23)13-24-12-15)18(7-6-8-21(27)29-5-2)19(14-28-3)25-26(17)20/h9-13H,4-8,14H2,1-3H3
InChIKeySSDZBSOJZORVDL-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.75
Rot. Bonds9

About ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate

ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate (PubChem CID 68804183) has the molecular formula C22H26BrN3O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
PubChem CID68804183
Molecular FormulaC22H26BrN3O3
Molecular Weight460.37 g/mol
Exact Mass459.12
IUPAC Nameethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
SMILESCCOC(=O)CCCc1c(COC)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C22H26BrN3O3/c1-4-17-9-10-20-22(15-11-16(23)13-24-12-15)18(7-6-8-21(27)29-5-2)19(14-28-3)25-26(17)20/h9-13H,4-8,14H2,1-3H3
InChIKeySSDZBSOJZORVDL-UHFFFAOYSA-N
XLogP4.75
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804304
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69306996
ethyl 4-[2-(acetyloxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802736
4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 69308192
4-[7-ethyl-2-(methoxymethyl)-4-(5-methoxy-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 68802349
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69308840
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69311577
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69307061
5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(2-methylpropoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68802019
3-[4-(5-ethenyl-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 68804247
5-[4-(5-cyano-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69306988

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
The IUPAC name of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate (CID 68804183) is ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate is CCOC(=O)CCCc1c(COC)nn2c(CC)ccc2c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
The InChIKey is SSDZBSOJZORVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3/c1-4-17-9-10-20-22(15-11-16(23)13-24-12-15)18(7-6-8-21(27)29-5-2)19(14-28-3)25-26(17)20/h9-13H,4-8,14H2,1-3H3.
What are the key properties of ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate?
ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate has a molecular weight of 460.37 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate is sourced from PubChem (CID 68804183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).