(2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C25H19F5N4O3S — CID 118019668

About (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019668) has the molecular formula C25H19F5N4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 118019668
• Molecular Formula: C25H19F5N4O3S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.11
• IUPAC Name: (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: N#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H19F5N4O3S/c26-18-5-7-21(8-6-18)38(36,37)34-14-19(27)9-23(34)24(35)33-13-20-10-22(16(11-31)12-32-20)15-1-3-17(4-2-15)25(28,29)30/h1-8,10,12,19,23H,9,13-14H2,(H,33,35)/t19-,23+/m1/s1
• InChIKey: ULPYOGCEDACOBS-XXBNENTESA-N
• XLogP: 4.20
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019668) is (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is N#Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is ULPYOGCEDACOBS-XXBNENTESA-N. The full InChI is InChI=1S/C25H19F5N4O3S/c26-18-5-7-21(8-6-18)38(36,37)34-14-19(27)9-23(34)24(35)33-13-20-10-22(16(11-31)12-32-20)15-1-3-17(4-2-15)25(28,29)30/h1-8,10,12,19,23H,9,13-14H2,(H,33,35)/t19-,23+/m1/s1.

What are the key properties of (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 550.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).