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

C24H30BrN5O3 — CID 69306940

IUPAC3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(CN3CCN(CCO)CC3)nn12
InChIInChI=1S/C24H30BrN5O3/c1-2-19-3-5-22-24(17-13-18(25)15-26-14-17)20(4-6-23(32)33)21(27-30(19)22)16-29-9-7-28(8-10-29)11-12-31/h3,5,13-15,31H,2,4,6-12,16H2,1H3,(H,32,33)
InChIKeyRISFIZCNPBBXEN-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.85
Rot. Bonds9

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

3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (PubChem CID 69306940) has the molecular formula C24H30BrN5O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
PubChem CID69306940
Molecular FormulaC24H30BrN5O3
Molecular Weight516.44 g/mol
Exact Mass515.15
IUPAC Name3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
SMILESCCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(CN3CCN(CCO)CC3)nn12
InChIInChI=1S/C24H30BrN5O3/c1-2-19-3-5-22-24(17-13-18(25)15-26-14-17)20(4-6-23(32)33)21(27-30(19)22)16-29-9-7-28(8-10-29)11-12-31/h3,5,13-15,31H,2,4,6-12,16H2,1H3,(H,32,33)
InChIKeyRISFIZCNPBBXEN-UHFFFAOYSA-N
XLogP2.85
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid with MolForge

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Related Compounds

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69307061
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
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69311577
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69308840
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69306996
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
5-[2-[(benzylamino)methyl]-4-(5-bromo-3-pyridinyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 69307028
4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 69308192
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804304
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68804183
3-[2-(cyclopropylmethoxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid
CID 68802512

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid (CID 69306940) is 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is CCc1ccc2c(-c3cncc(Br)c3)c(CCC(=O)O)c(CN3CCN(CCO)CC3)nn12.
What is the InChIKey of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
The InChIKey is RISFIZCNPBBXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN5O3/c1-2-19-3-5-22-24(17-13-18(25)15-26-14-17)20(4-6-23(32)33)21(27-30(19)22)16-29-9-7-28(8-10-29)11-12-31/h3,5,13-15,31H,2,4,6-12,16H2,1H3,(H,32,33).
What are the key properties of 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid?
3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid has a molecular weight of 516.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]pyrrolo[1,2-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 69306940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).