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

C24H23BrN4O3 — CID 68802368

IUPAC3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(COCc3cccnc3)nn12
InChIInChI=1S/C24H23BrN4O3/c1-2-19-5-7-22-24(17-10-18(25)13-27-12-17)20(6-8-23(30)31)21(28-29(19)22)15-32-14-16-4-3-9-26-11-16/h3-5,7,9-13H,2,6,8,14-15H2,1H3,(H,30,31)
InChIKeyCGXVOGQIUVXNIP-UHFFFAOYSA-N
MW495.38 g/mol
LogP4.85
Rot. Bonds9

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

3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 68802368) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
PubChem CID68802368
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(COCc3cccnc3)nn12
InChIInChI=1S/C24H23BrN4O3/c1-2-19-5-7-22-24(17-10-18(25)13-27-12-17)20(6-8-23(30)31)21(28-29(19)22)15-32-14-16-4-3-9-26-11-16/h3-5,7,9-13H,2,6,8,14-15H2,1H3,(H,30,31)
InChIKeyCGXVOGQIUVXNIP-UHFFFAOYSA-N
XLogP4.85
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 68802368) is 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(COCc3cccnc3)nn12.
What is the InChIKey of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The InChIKey is CGXVOGQIUVXNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-2-19-5-7-22-24(17-10-18(25)13-27-12-17)20(6-8-23(30)31)21(28-29(19)22)15-32-14-16-4-3-9-26-11-16/h3-5,7,9-13H,2,6,8,14-15H2,1H3,(H,30,31).
What are the key properties of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 495.38 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyridin-3-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 68802368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).