5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C24H29BrN4O4S — CID 69311529

About 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 69311529) has the molecular formula C24H29BrN4O4S and a molecular weight of 549.49 g/mol. Its IUPAC name is 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
• PubChem CID: 69311529
• Molecular Formula: C24H29BrN4O4S
• Molecular Weight: 549.49 g/mol
• Exact Mass: 548.11
• IUPAC Name: 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
• SMILES: CCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CN3CCS(=O)(=O)CC3)nn12
• InChI: InChI=1S/C24H29BrN4O4S/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)16-28-9-11-34(32,33)12-10-28/h7-8,13-15H,2-6,9-12,16H2,1H3,(H,30,31)
• InChIKey: PLZJMYBBXJXNGF-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 104.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The IUPAC name of 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 69311529) is 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The canonical SMILES for 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCCCC(=O)O)c(CN3CCS(=O)(=O)CC3)nn12.

What is the InChIKey of 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The InChIKey is PLZJMYBBXJXNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O4S/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)16-28-9-11-34(32,33)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)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 549.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-bromo-3-pyridinyl)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 69311529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).