[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone

C22H23F3IN3O2 — CID 67076554

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 67076554) has the molecular formula C22H23F3IN3O2 and a molecular weight of 545.34 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 67076554
• Molecular Formula: C22H23F3IN3O2
• Molecular Weight: 545.34 g/mol
• Exact Mass: 545.08
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone
• SMILES: CCC1CCN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1N1CC(O)C1
• InChI: InChI=1S/C22H23F3IN3O2/c1-2-12-7-8-29(21(12)28-10-14(30)11-28)22(31)15-4-5-16(23)19(25)20(15)27-18-6-3-13(26)9-17(18)24/h3-6,9,12,14,21,27,30H,2,7-8,10-11H2,1H3
• InChIKey: NDPDFHLYDDKSHJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.34
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone (CID 67076554) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone is CCC1CCN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1N1CC(O)C1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone?

The InChIKey is NDPDFHLYDDKSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3IN3O2/c1-2-12-7-8-29(21(12)28-10-14(30)11-28)22(31)15-4-5-16(23)19(25)20(15)27-18-6-3-13(26)9-17(18)24/h3-6,9,12,14,21,27,30H,2,7-8,10-11H2,1H3.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 545.34 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-ethyl-2-(3-hydroxyazetidin-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67076554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).