(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen

C25H32BF3N2O5S — CID 144826245

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 144826245) has the molecular formula C25H32BF3N2O5S and a molecular weight of 540.41 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 144826245
• Molecular Formula: C25H32BF3N2O5S
• Molecular Weight: 540.41 g/mol
• Exact Mass: 540.21
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: CC1(C)OB(c2cc(F)cc(CNC(=O)[C@@H]3C[C@@](C)(F)CN3S(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C.[H][H]
• InChI: InChI=1S/C25H30BF3N2O5S.H2/c1-23(2)24(3,4)36-26(35-23)17-10-16(11-19(28)12-17)14-30-22(32)21-13-25(5,29)15-31(21)37(33,34)20-8-6-18(27)7-9-20;/h6-12,21H,13-15H2,1-5H3,(H,30,32);1H/t21-,25+;/m0./s1
• InChIKey: DEMITBYEMIPMFQ-XSHMPXIGSA-N
• XLogP: 3.32
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen (CID 144826245) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen is CC1(C)OB(c2cc(F)cc(CNC(=O)[C@@H]3C[C@@](C)(F)CN3S(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C.[H][H].

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is DEMITBYEMIPMFQ-XSHMPXIGSA-N. The full InChI is InChI=1S/C25H30BF3N2O5S.H2/c1-23(2)24(3,4)36-26(35-23)17-10-16(11-19(28)12-17)14-30-22(32)21-13-25(5,29)15-31(21)37(33,34)20-8-6-18(27)7-9-20;/h6-12,21H,13-15H2,1-5H3,(H,30,32);1H/t21-,25+;/m0./s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 540.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methylpyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 144826245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).