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

C28H28N4O3 — CID 10322387

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

5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (PubChem CID 10322387) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
• PubChem CID: 10322387
• Molecular Formula: C28H28N4O3
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.22
• IUPAC Name: 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
• SMILES: CCc1ccc2c(-c3cccc(C#N)c3)c(CCCCC(=O)O)c(COCc3ccncc3)nn12
• InChI: InChI=1S/C28H28N4O3/c1-2-23-10-11-26-28(22-7-5-6-21(16-22)17-29)24(8-3-4-9-27(33)34)25(31-32(23)26)19-35-18-20-12-14-30-15-13-20/h5-7,10-16H,2-4,8-9,18-19H2,1H3,(H,33,34)
• InChIKey: JXLSCCVRKYGWEM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The IUPAC name of 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid (CID 10322387) is 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The canonical SMILES for 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is CCc1ccc2c(-c3cccc(C#N)c3)c(CCCCC(=O)O)c(COCc3ccncc3)nn12.

What is the InChIKey of 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

The InChIKey is JXLSCCVRKYGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-2-23-10-11-26-28(22-7-5-6-21(16-22)17-29)24(8-3-4-9-27(33)34)25(31-32(23)26)19-35-18-20-12-14-30-15-13-20/h5-7,10-16H,2-4,8-9,18-19H2,1H3,(H,33,34).

What are the key properties of 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid?

5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid has a molecular weight of 468.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-cyanophenyl)-7-ethyl-2-(pyridin-4-ylmethoxymethyl)pyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid is sourced from PubChem (CID 10322387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).