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

C24H29BrN4O3 — CID 10028964

IUPAC5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CN3CCOCC3)nn12
InChIInChI=1S/C24H29BrN4O3/c1-2-19-7-8-22-24(17-13-18(25)15-26-14-17)20(5-3-4-6-23(30)31)21(27-29(19)22)16-28-9-11-32-12-10-28/h7-8,13-15H,2-6,9-12,16H2,1H3,(H,30,31)
InChIKeyHWJSXHHBKRJSAS-UHFFFAOYSA-N
MW501.43 g/mol
LogP4.35
Rot. Bonds9

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

5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 10028964) has the molecular formula C24H29BrN4O3 and a molecular weight of 501.43 g/mol. Its IUPAC name is 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID10028964
Molecular FormulaC24H29BrN4O3
Molecular Weight501.43 g/mol
Exact Mass500.14
IUPAC Name5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CN3CCOCC3)nn12
InChIInChI=1S/C24H29BrN4O3/c1-2-19-7-8-22-24(17-13-18(25)15-26-14-17)20(5-3-4-6-23(30)31)21(27-29(19)22)16-28-9-11-32-12-10-28/h7-8,13-15H,2-6,9-12,16H2,1H3,(H,30,31)
InChIKeyHWJSXHHBKRJSAS-UHFFFAOYSA-N
XLogP4.35
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 10028964) is 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CN3CCOCC3)nn12.
What is the InChIKey of 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is HWJSXHHBKRJSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3/c1-2-19-7-8-22-24(17-13-18(25)15-26-14-17)20(5-3-4-6-23(30)31)21(27-29(19)22)16-28-9-11-32-12-10-28/h7-8,13-15H,2-6,9-12,16H2,1H3,(H,30,31).
What are the key properties of 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 501.43 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 10028964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).