4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

C23H18F6N4O3S — CID 123946546

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123946546) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 123946546
• Molecular Formula: C23H18F6N4O3S
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.10
• IUPAC Name: 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccnc(-c2ccc(C(F)(F)F)nc2F)c1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H18F6N4O3S/c24-14-1-3-16(4-2-14)37(35,36)33-12-15(25)10-19(33)22(34)31-11-13-7-8-30-18(9-13)17-5-6-20(23(27,28)29)32-21(17)26/h1-9,15,19H,10-12H2,(H,31,34)
• InChIKey: IXBFKZROCQEAND-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 92.26 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	544.48
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 123946546) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccnc(-c2ccc(C(F)(F)F)nc2F)c1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is IXBFKZROCQEAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c24-14-1-3-16(4-2-14)37(35,36)33-12-15(25)10-19(33)22(34)31-11-13-7-8-30-18(9-13)17-5-6-20(23(27,28)29)32-21(17)26/h1-9,15,19H,10-12H2,(H,31,34).

What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide?

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123946546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).