[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone

C22H18F3IN4O2 — CID 59469142

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone (PubChem CID 59469142) has the molecular formula C22H18F3IN4O2 and a molecular weight of 554.31 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
• PubChem CID: 59469142
• Molecular Formula: C22H18F3IN4O2
• Molecular Weight: 554.31 g/mol
• Exact Mass: 554.04
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CNc2ccccn2)C1
• InChI: InChI=1S/C22H18F3IN4O2/c23-15-6-5-14(20(19(15)25)29-17-7-4-13(26)9-16(17)24)21(31)30-11-22(32,12-30)10-28-18-3-1-2-8-27-18/h1-9,29,32H,10-12H2,(H,27,28)
• InChIKey: RXUOKEGLOAZPAL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 77.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.31
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone (CID 59469142) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CNc2ccccn2)C1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

The InChIKey is RXUOKEGLOAZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3IN4O2/c23-15-6-5-14(20(19(15)25)29-17-7-4-13(26)9-16(17)24)21(31)30-11-22(32,12-30)10-28-18-3-1-2-8-27-18/h1-9,29,32H,10-12H2,(H,27,28).

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 554.31 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 59469142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).