[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

C25H26FN3O4 — CID 3310661

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 3310661) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
• PubChem CID: 3310661
• Molecular Formula: C25H26FN3O4
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c(C)n1CC1CCCO1
• InChI: InChI=1S/C25H26FN3O4/c1-16-13-20(17(2)29(16)14-18-7-6-12-32-18)23(30)15-33-25(31)19-8-5-11-27-24(19)28-22-10-4-3-9-21(22)26/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,27,28)
• InChIKey: ZAKQSXMQUQRGEE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 3310661) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate.

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

The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Nc2ccccc2F)c(C)n1CC1CCCO1.

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

The InChIKey is ZAKQSXMQUQRGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16-13-20(17(2)29(16)14-18-7-6-12-32-18)23(30)15-33-25(31)19-8-5-11-27-24(19)28-22-10-4-3-9-21(22)26/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,27,28).

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

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 3310661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).