5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

C27H30N4O3 — CID 10027188

IUPAC5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCCCC(=O)O)c(COCc3ccncc3)nn12
InChIInChI=1S/C27H30N4O3/c1-3-22-8-9-25-27(21-14-19(2)15-29-16-21)23(6-4-5-7-26(32)33)24(30-31(22)25)18-34-17-20-10-12-28-13-11-20/h8-16H,3-7,17-18H2,1-2H3,(H,32,33)
InChIKeyJRVPJSVKTLXTMC-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.18
Rot. Bonds11

About 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid

5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 10027188) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
PubChem CID10027188
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
SMILESCCc1ccc2c(-c3cncc(C)c3)c(CCCCC(=O)O)c(COCc3ccncc3)nn12
InChIInChI=1S/C27H30N4O3/c1-3-22-8-9-25-27(21-14-19(2)15-29-16-21)23(6-4-5-7-26(32)33)24(30-31(22)25)18-34-17-20-10-12-28-13-11-20/h8-16H,3-7,17-18H2,1-2H3,(H,32,33)
InChIKeyJRVPJSVKTLXTMC-UHFFFAOYSA-N
XLogP5.18
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The IUPAC name of 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 10027188) is 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The canonical SMILES for 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cncc(C)c3)c(CCCCC(=O)O)c(COCc3ccncc3)nn12.
What is the InChIKey of 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
The InChIKey is JRVPJSVKTLXTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-3-22-8-9-25-27(21-14-19(2)15-29-16-21)23(6-4-5-7-26(32)33)24(30-31(22)25)18-34-17-20-10-12-28-13-11-20/h8-16H,3-7,17-18H2,1-2H3,(H,32,33).
What are the key properties of 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?
5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-ethyl-4-(5-methyl-3-pyridinyl)-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 10027188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).