(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

C21H21F6N3O5S — CID 122489200

About (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 122489200) has the molecular formula C21H21F6N3O5S and a molecular weight of 541.47 g/mol. Its IUPAC name is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 122489200
• Molecular Formula: C21H21F6N3O5S
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.11
• IUPAC Name: (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C21H21F6N3O5S/c1-12-16(23)9-18(30(12)36(32,33)15-4-2-13(22)3-5-15)20(31)29-10-14-8-19(17(24)11-28-14)34-6-7-35-21(25,26)27/h2-5,8,11-12,16,18H,6-7,9-10H2,1H3,(H,29,31)/t12-,16+,18-/m0/s1
• InChIKey: OBQYTRRVZQNLGR-XZOAIXRZSA-N
• XLogP: 3.08
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 122489200) is (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(OCCOC(F)(F)F)c(F)cn2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is OBQYTRRVZQNLGR-XZOAIXRZSA-N. The full InChI is InChI=1S/C21H21F6N3O5S/c1-12-16(23)9-18(30(12)36(32,33)15-4-2-13(22)3-5-15)20(31)29-10-14-8-19(17(24)11-28-14)34-6-7-35-21(25,26)27/h2-5,8,11-12,16,18H,6-7,9-10H2,1H3,(H,29,31)/t12-,16+,18-/m0/s1.

What are the key properties of (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide?

(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 541.47 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 122489200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).