[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate

C26H24F3IN4O3 — CID 67051653

About [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate (PubChem CID 67051653) has the molecular formula C26H24F3IN4O3 and a molecular weight of 624.40 g/mol. Its IUPAC name is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate
• PubChem CID: 67051653
• Molecular Formula: C26H24F3IN4O3
• Molecular Weight: 624.40 g/mol
• Exact Mass: 624.08
• IUPAC Name: [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate
• SMILES: CC(=O)OC1(CNCCc2cccnc2)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C26H24F3IN4O3/c1-16(35)37-26(13-32-10-8-17-3-2-9-31-12-17)14-34(15-26)25(36)19-5-6-20(27)23(29)24(19)33-22-7-4-18(30)11-21(22)28/h2-7,9,11-12,32-33H,8,10,13-15H2,1H3
• InChIKey: QZIMXBGNGQZBPP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate?

The IUPAC name of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate (CID 67051653) is [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate.

What is the SMILES notation for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate?

The canonical SMILES for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate is CC(=O)OC1(CNCCc2cccnc2)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate?

The InChIKey is QZIMXBGNGQZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3IN4O3/c1-16(35)37-26(13-32-10-8-17-3-2-9-31-12-17)14-34(15-26)25(36)19-5-6-20(27)23(29)24(19)33-22-7-4-18(30)11-21(22)28/h2-7,9,11-12,32-33H,8,10,13-15H2,1H3.

What are the key properties of [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate?

[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate has a molecular weight of 624.40 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-[(2-pyridin-3-ylethylamino)methyl]azetidin-3-yl] acetate is sourced from PubChem (CID 67051653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).