5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C24H25N3O3S — CID 68801992

IUPAC5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3ccnc(OC)c3)c(CCCCC(=O)O)c(-c3cccs3)nn12
InChIInChI=1S/C24H25N3O3S/c1-3-17-10-11-19-23(16-12-13-25-21(15-16)30-2)18(7-4-5-9-22(28)29)24(26-27(17)19)20-8-6-14-31-20/h6,8,10-15H,3-5,7,9H2,1-2H3,(H,28,29)
InChIKeyLLCRWPISHOADDR-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.49
Rot. Bonds9

About 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 68801992) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID68801992
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3ccnc(OC)c3)c(CCCCC(=O)O)c(-c3cccs3)nn12
InChIInChI=1S/C24H25N3O3S/c1-3-17-10-11-19-23(16-12-13-25-21(15-16)30-2)18(7-4-5-9-22(28)29)24(26-27(17)19)20-8-6-14-31-20/h6,8,10-15H,3-5,7,9H2,1-2H3,(H,28,29)
InChIKeyLLCRWPISHOADDR-UHFFFAOYSA-N
XLogP5.49
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.49
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-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 68801992) is 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3ccnc(OC)c3)c(CCCCC(=O)O)c(-c3cccs3)nn12.
What is the InChIKey of 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is LLCRWPISHOADDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-3-17-10-11-19-23(16-12-13-25-21(15-16)30-2)18(7-4-5-9-22(28)29)24(26-27(17)19)20-8-6-14-31-20/h6,8,10-15H,3-5,7,9H2,1-2H3,(H,28,29).
What are the key properties of 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 435.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-ethyl-4-(2-methoxy-4-pyridinyl)-2-thiophen-2-ylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 68801992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).