[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone

C22H23F3IN3O3 — CID 25158478

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone (PubChem CID 25158478) has the molecular formula C22H23F3IN3O3 and a molecular weight of 561.34 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone
• PubChem CID: 25158478
• Molecular Formula: C22H23F3IN3O3
• Molecular Weight: 561.34 g/mol
• Exact Mass: 561.07
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CN[C@H]2CCC[C@@H]2O)C1
• InChI: InChI=1S/C22H23F3IN3O3/c23-14-6-5-13(20(19(14)25)28-16-7-4-12(26)8-15(16)24)21(31)29-10-22(32,11-29)9-27-17-2-1-3-18(17)30/h4-8,17-18,27-28,30,32H,1-3,9-11H2/t17-,18-/m0/s1
• InChIKey: OPXGTPANWHWGSN-ROUUACIJSA-N
• XLogP: 3.14
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.34
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
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-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone (CID 25158478) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone.

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

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CN[C@H]2CCC[C@@H]2O)C1.

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

The InChIKey is OPXGTPANWHWGSN-ROUUACIJSA-N. The full InChI is InChI=1S/C22H23F3IN3O3/c23-14-6-5-13(20(19(14)25)28-16-7-4-12(26)8-15(16)24)21(31)29-10-22(32,11-29)9-27-17-2-1-3-18(17)30/h4-8,17-18,27-28,30,32H,1-3,9-11H2/t17-,18-/m0/s1.

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone has a molecular weight of 561.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 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-[[[(1S,2S)-2-hydroxycyclopentyl]amino]methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 25158478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).