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

C20H22BrN3O3 — CID 10002899

IUPAC4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(COC)nn12
InChIInChI=1S/C20H22BrN3O3/c1-3-15-7-8-18-20(13-9-14(21)11-22-10-13)16(5-4-6-19(25)26)17(12-27-2)23-24(15)18/h7-11H,3-6,12H2,1-2H3,(H,25,26)
InChIKeyFKGUGNWIGYEJMA-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.27
Rot. Bonds8

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

4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (PubChem CID 10002899) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
PubChem CID10002899
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(COC)nn12
InChIInChI=1S/C20H22BrN3O3/c1-3-15-7-8-18-20(13-9-14(21)11-22-10-13)16(5-4-6-19(25)26)17(12-27-2)23-24(15)18/h7-11H,3-6,12H2,1-2H3,(H,25,26)
InChIKeyFKGUGNWIGYEJMA-UHFFFAOYSA-N
XLogP4.27
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The IUPAC name of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (CID 10002899) is 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(COC)nn12.
What is the InChIKey of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The InChIKey is FKGUGNWIGYEJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-3-15-7-8-18-20(13-9-14(21)11-22-10-13)16(5-4-6-19(25)26)17(12-27-2)23-24(15)18/h7-11H,3-6,12H2,1-2H3,(H,25,26).
What are the key properties of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid has a molecular weight of 432.32 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is sourced from PubChem (CID 10002899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).