1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine

C19H16F3IN6O2 — CID 59469096

About 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine

1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine (PubChem CID 59469096) has the molecular formula C19H16F3IN6O2 and a molecular weight of 544.28 g/mol. Its IUPAC name is 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine
• PubChem CID: 59469096
• Molecular Formula: C19H16F3IN6O2
• Molecular Weight: 544.28 g/mol
• Exact Mass: 544.03
• IUPAC Name: 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine
• SMILES: N#CN/C(N)=N/CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C19H16F3IN6O2/c20-12-3-2-11(16(15(12)22)28-14-4-1-10(23)5-13(14)21)17(30)29-7-19(31,8-29)6-26-18(25)27-9-24/h1-5,28,31H,6-8H2,(H3,25,26,27)
• InChIKey: SSKPIHOBPSOSEN-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 126.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.28
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine?

The IUPAC name of 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine (CID 59469096) is 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine.

What is the SMILES notation for 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine?

The canonical SMILES for 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine is N#CN/C(N)=N/CC1(O)CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine?

The InChIKey is SSKPIHOBPSOSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3IN6O2/c20-12-3-2-11(16(15(12)22)28-14-4-1-10(23)5-13(14)21)17(30)29-7-19(31,8-29)6-26-18(25)27-9-24/h1-5,28,31H,6-8H2,(H3,25,26,27).

What are the key properties of 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine?

1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine has a molecular weight of 544.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]methyl]guanidine is sourced from PubChem (CID 59469096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).