1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C20H23F3IN3O2S — CID 109445048

About 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445048) has the molecular formula C20H23F3IN3O2S and a molecular weight of 553.39 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109445048
• Molecular Formula: C20H23F3IN3O2S
• Molecular Weight: 553.39 g/mol
• Exact Mass: 553.05
• IUPAC Name: 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC1c1c(F)cccc1F.I
• InChI: InChI=1S/C20H22F3N3O2S.HI/c1-24-20(26-18-9-15(18)19-16(22)4-3-5-17(19)23)25-10-13-8-14(21)7-6-12(13)11-29(2,27)28;/h3-8,15,18H,9-11H2,1-2H3,(H2,24,25,26);1H
• InChIKey: CMULTSZHSMAFQH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 70.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109445048) is 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC1c1c(F)cccc1F.I.

What is the InChIKey of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is CMULTSZHSMAFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S.HI/c1-24-20(26-18-9-15(18)19-16(22)4-3-5-17(19)23)25-10-13-8-14(21)7-6-12(13)11-29(2,27)28;/h3-8,15,18H,9-11H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 553.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).