[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C28H24FN3O5 — CID 2545576

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 2545576) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
• PubChem CID: 2545576
• Molecular Formula: C28H24FN3O5
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.17
• IUPAC Name: [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c(C)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H24FN3O5/c1-17-12-21(18(2)32(17)14-19-9-10-25-26(13-19)37-16-36-25)24(33)15-35-28(34)20-6-5-11-30-27(20)31-23-8-4-3-7-22(23)29/h3-13H,14-16H2,1-2H3,(H,30,31)
• InChIKey: LFLUPKSTFGSUFK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?

The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 2545576) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?

The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c(C)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?

The InChIKey is LFLUPKSTFGSUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c1-17-12-21(18(2)32(17)14-19-9-10-25-26(13-19)37-16-36-25)24(33)15-35-28(34)20-6-5-11-30-27(20)31-23-8-4-3-7-22(23)29/h3-13H,14-16H2,1-2H3,(H,30,31).

What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate?

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 501.51 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 2545576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).