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

C22H23BrN4O4 — CID 69308117

IUPAC4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(CN3CCOC3=O)nn12
InChIInChI=1S/C22H23BrN4O4/c1-2-16-6-7-19-21(14-10-15(23)12-24-11-14)17(4-3-5-20(28)29)18(25-27(16)19)13-26-8-9-31-22(26)30/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,28,29)
InChIKeyQHEGKLIHNBSJSY-UHFFFAOYSA-N
MW487.35 g/mol
LogP4.08
Rot. Bonds8

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

4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (PubChem CID 69308117) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
PubChem CID69308117
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(CN3CCOC3=O)nn12
InChIInChI=1S/C22H23BrN4O4/c1-2-16-6-7-19-21(14-10-15(23)12-24-11-14)17(4-3-5-20(28)29)18(25-27(16)19)13-26-8-9-31-22(26)30/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,28,29)
InChIKeyQHEGKLIHNBSJSY-UHFFFAOYSA-N
XLogP4.08
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The IUPAC name of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (CID 69308117) is 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(CN3CCOC3=O)nn12.
What is the InChIKey of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The InChIKey is QHEGKLIHNBSJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O4/c1-2-16-6-7-19-21(14-10-15(23)12-24-11-14)17(4-3-5-20(28)29)18(25-27(16)19)13-26-8-9-31-22(26)30/h6-7,10-12H,2-5,8-9,13H2,1H3,(H,28,29).
What are the key properties of 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid has a molecular weight of 487.35 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is sourced from PubChem (CID 69308117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).