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

C24H29BrN4O2S — CID 69311577

IUPACethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1c(CN2CCSCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C24H29BrN4O2S/c1-3-19-5-7-22-24(17-13-18(25)15-26-14-17)20(6-8-23(30)31-4-2)21(27-29(19)22)16-28-9-11-32-12-10-28/h5,7,13-15H,3-4,6,8-12,16H2,1-2H3
InChIKeyPIWWCMLAXNENFT-UHFFFAOYSA-N
MW517.49 g/mol
LogP4.77
Rot. Bonds8

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

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate (PubChem CID 69311577) has the molecular formula C24H29BrN4O2S and a molecular weight of 517.49 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
PubChem CID69311577
Molecular FormulaC24H29BrN4O2S
Molecular Weight517.49 g/mol
Exact Mass516.12
IUPAC Nameethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
SMILESCCOC(=O)CCc1c(CN2CCSCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1
InChIInChI=1S/C24H29BrN4O2S/c1-3-19-5-7-22-24(17-13-18(25)15-26-14-17)20(6-8-23(30)31-4-2)21(27-29(19)22)16-28-9-11-32-12-10-28/h5,7,13-15H,3-4,6,8-12,16H2,1-2H3
InChIKeyPIWWCMLAXNENFT-UHFFFAOYSA-N
XLogP4.77
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(morpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 69308840
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
ethyl 5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoate
CID 69306996
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate
CID 68804304
ethyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68804183
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
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
methyl 4-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(methoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802635
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
4-[4-(5-bromo-3-pyridinyl)-2-(dimethylcarbamoyloxymethyl)-7-ethylpyrrolo[1,2-b]pyridazin-3-yl]butanoic acid
CID 69308192
ethyl 4-[2-(acetyloxymethyl)-7-ethyl-4-(5-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-3-yl]butanoate
CID 68802736
5-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(2-methylpropoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68802019

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The IUPAC name of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate (CID 69311577) is ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate is CCOC(=O)CCc1c(CN2CCSCC2)nn2c(CC)ccc2c1-c1cncc(Br)c1.
What is the InChIKey of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
The InChIKey is PIWWCMLAXNENFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O2S/c1-3-19-5-7-22-24(17-13-18(25)15-26-14-17)20(6-8-23(30)31-4-2)21(27-29(19)22)16-28-9-11-32-12-10-28/h5,7,13-15H,3-4,6,8-12,16H2,1-2H3.
What are the key properties of ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate?
ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate has a molecular weight of 517.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-bromo-3-pyridinyl)-7-ethyl-2-(thiomorpholin-4-ylmethyl)pyrrolo[1,2-b]pyridazin-3-yl]propanoate is sourced from PubChem (CID 69311577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).