4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid

C22H25BrN4O4 — CID 69308192

IUPAC4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(COC(=O)N(C)C)nn12
InChIInChI=1S/C22H25BrN4O4/c1-4-16-8-9-19-21(14-10-15(23)12-24-11-14)17(6-5-7-20(28)29)18(25-27(16)19)13-31-22(30)26(2)3/h8-12H,4-7,13H2,1-3H3,(H,28,29)
InChIKeyAESWEAQBKILXGH-UHFFFAOYSA-N
MW489.37 g/mol
LogP4.33
Rot. Bonds8

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

4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (PubChem CID 69308192) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
PubChem CID69308192
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(COC(=O)N(C)C)nn12
InChIInChI=1S/C22H25BrN4O4/c1-4-16-8-9-19-21(14-10-15(23)12-24-11-14)17(6-5-7-20(28)29)18(25-27(16)19)13-31-22(30)26(2)3/h8-12H,4-7,13H2,1-3H3,(H,28,29)
InChIKeyAESWEAQBKILXGH-UHFFFAOYSA-N
XLogP4.33
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 54.33
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)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The IUPAC name of 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid (CID 69308192) is 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCCC(=O)O)c(COC(=O)N(C)C)nn12.
What is the InChIKey of 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
The InChIKey is AESWEAQBKILXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c1-4-16-8-9-19-21(14-10-15(23)12-24-11-14)17(6-5-7-20(28)29)18(25-27(16)19)13-31-22(30)26(2)3/h8-12H,4-7,13H2,1-3H3,(H,28,29).
What are the key properties of 4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid?
4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid has a molecular weight of 489.37 g/mol, XLogP of 4.33, 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)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid is sourced from PubChem (CID 69308192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).