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

C20H22ClN3O3 — CID 10340197

IUPAC4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(COC)nn12
InChIInChI=1S/C20H22ClN3O3/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)
InChIKeyYRYMKWHTALWBOG-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.17
Rot. Bonds8

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

4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (PubChem CID 10340197) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
PubChem CID10340197
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(COC)nn12
InChIInChI=1S/C20H22ClN3O3/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)
InChIKeyYRYMKWHTALWBOG-UHFFFAOYSA-N
XLogP4.17
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (CID 10340197) is 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is CCc1ccc2c(-c3cncc(Cl)c3)c(CCCC(=O)O)c(COC)nn12.
What is the InChIKey of 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The InChIKey is YRYMKWHTALWBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/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-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid has a molecular weight of 387.87 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is sourced from PubChem (CID 10340197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).