[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone

C28H29F3IN3O2 — CID 163597335

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone (PubChem CID 163597335) has the molecular formula C28H29F3IN3O2 and a molecular weight of 623.46 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone
• PubChem CID: 163597335
• Molecular Formula: C28H29F3IN3O2
• Molecular Weight: 623.46 g/mol
• Exact Mass: 623.13
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CNC2[C@@H]3C[C@H]4C[C@@H]5C[C@@H]2C5(C4)C3)C1
• InChI: InChI=1S/C28H29F3IN3O2/c29-20-3-2-18(25(23(20)31)34-22-4-1-17(32)8-21(22)30)26(36)35-12-27(37,13-35)11-33-24-15-5-14-6-16-7-19(24)28(16,9-14)10-15/h1-4,8,14-16,19,24,33-34,37H,5-7,9-13H2/t14-,15+,16+,19-,24?,28?/m0/s1
• InChIKey: GUOQPQSYYFKTHZ-SUUPVFCHSA-N
• XLogP: 5.05
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.46
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone (CID 163597335) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CNC2[C@@H]3C[C@H]4C[C@@H]5C[C@@H]2C5(C4)C3)C1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone?

The InChIKey is GUOQPQSYYFKTHZ-SUUPVFCHSA-N. The full InChI is InChI=1S/C28H29F3IN3O2/c29-20-3-2-18(25(23(20)31)34-22-4-1-17(32)8-21(22)30)26(36)35-12-27(37,13-35)11-33-24-15-5-14-6-16-7-19(24)28(16,9-14)10-15/h1-4,8,14-16,19,24,33-34,37H,5-7,9-13H2/t14-,15+,16+,19-,24?,28?/m0/s1.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone has a molecular weight of 623.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 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-hydroxy-3-[[[(1R,3R,5R,7R)-2-tetracyclo[5.3.1.03,9.05,9]undecanyl]amino]methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 163597335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).