[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone

C44H50F6I2N6O4 — CID 87695067

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone (PubChem CID 87695067) has the molecular formula C44H50F6I2N6O4 and a molecular weight of 1094.72 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone
• PubChem CID: 87695067
• Molecular Formula: C44H50F6I2N6O4
• Molecular Weight: 1094.72 g/mol
• Exact Mass: 1094.19
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone
• SMILES: CCC(C)CNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.CCCCCNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/2C22H25F3IN3O2/c1-3-13(2)9-27-10-22(31)11-29(12-22)21(30)15-5-6-16(23)19(25)20(15)28-18-7-4-14(26)8-17(18)24;1-2-3-4-9-27-11-22(31)12-29(13-22)21(30)15-6-7-16(23)19(25)20(15)28-18-8-5-14(26)10-17(18)24/h4-8,13,27-28,31H,3,9-12H2,1-2H3;5-8,10,27-28,31H,2-4,9,11-13H2,1H3
• InChIKey: WWGJAVCGIAZMRG-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 129.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.72
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone (CID 87695067) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone.

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

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone is CCC(C)CNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.CCCCCNCC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

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

The InChIKey is WWGJAVCGIAZMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25F3IN3O2/c1-3-13(2)9-27-10-22(31)11-29(12-22)21(30)15-5-6-16(23)19(25)20(15)28-18-7-4-14(26)8-17(18)24;1-2-3-4-9-27-11-22(31)12-29(13-22)21(30)15-6-7-16(23)19(25)20(15)28-18-8-5-14(26)10-17(18)24/h4-8,13,27-28,31H,3,9-12H2,1-2H3;5-8,10,27-28,31H,2-4,9,11-13H2,1H3.

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone has a molecular weight of 1094.72 g/mol, XLogP of 8.69, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2-methylbutylamino)methyl]azetidin-1-yl]methanone;[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(pentylamino)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 87695067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).