[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium

C20H23F3N5O3+ — CID 143702358

About [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium

[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium (PubChem CID 143702358) has the molecular formula C20H23F3N5O3+ and a molecular weight of 438.43 g/mol. Its IUPAC name is [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium.

Molecular Properties

• Compound Name: [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
• PubChem CID: 143702358
• Molecular Formula: C20H23F3N5O3+
• Molecular Weight: 438.43 g/mol
• Exact Mass: 438.17
• IUPAC Name: [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
• SMILES: Cc1ccc(Nc2c(C(=O)N3CC(O)(CN/C(N)=C/[NH2+]O)C3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C20H22F3N5O3/c1-11-2-5-15(14(22)6-11)27-18-12(3-4-13(21)17(18)23)19(29)28-9-20(30,10-28)8-25-16(24)7-26-31/h2-7,25-27,30-31H,8-10,24H2,1H3/p+1/b16-7+
• InChIKey: CYLXWWDYHCPAMI-FRKPEAEDSA-O
• XLogP: 0.64
• TPSA: 127.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.43
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium?

The IUPAC name of [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium (CID 143702358) is [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium.

What is the SMILES notation for [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium?

The canonical SMILES for [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium is Cc1ccc(Nc2c(C(=O)N3CC(O)(CN/C(N)=C/[NH2+]O)C3)ccc(F)c2F)c(F)c1.

What is the InChIKey of [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium?

The InChIKey is CYLXWWDYHCPAMI-FRKPEAEDSA-O. The full InChI is InChI=1S/C20H22F3N5O3/c1-11-2-5-15(14(22)6-11)27-18-12(3-4-13(21)17(18)23)19(29)28-9-20(30,10-28)8-25-16(24)7-26-31/h2-7,25-27,30-31H,8-10,24H2,1H3/p+1/b16-7+.

What are the key properties of [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium?

[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium has a molecular weight of 438.43 g/mol, XLogP of 0.64, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium is sourced from PubChem (CID 143702358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).