1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C22H17F4N5O3S — CID 56929443

About 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929443) has the molecular formula C22H17F4N5O3S and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
• PubChem CID: 56929443
• Molecular Formula: C22H17F4N5O3S
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.10
• IUPAC Name: 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
• SMILES: N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)Nc1ccncc1
• InChI: InChI=1S/C22H17F4N5O3S/c23-19-11-18(5-6-20(19)34-13-22(24,25)26)35(32,33)17-3-1-15(2-4-17)12-29-21(30-14-27)31-16-7-9-28-10-8-16/h1-11H,12-13H2,(H2,28,29,30,31)
• InChIKey: AOKSMRPDGUZDRA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

The IUPAC name of 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929443) is 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

What is the SMILES notation for 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

The canonical SMILES for 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(OCC(F)(F)F)c(F)c2)cc1)Nc1ccncc1.

What is the InChIKey of 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

The InChIKey is AOKSMRPDGUZDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O3S/c23-19-11-18(5-6-20(19)34-13-22(24,25)26)35(32,33)17-3-1-15(2-4-17)12-29-21(30-14-27)31-16-7-9-28-10-8-16/h1-11H,12-13H2,(H2,28,29,30,31).

What are the key properties of 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 507.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).