1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one

C25H19F5N4O3S — CID 157064895

About 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one

1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one (PubChem CID 157064895) has the molecular formula C25H19F5N4O3S and a molecular weight of 550.51 g/mol. Its IUPAC name is 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
• PubChem CID: 157064895
• Molecular Formula: C25H19F5N4O3S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.11
• IUPAC Name: 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one
• SMILES: [C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H19F5N4O3S/c1-31-21-14-32-20(16-3-9-23(33-13-16)25(28,29)30)12-15(21)2-8-22(35)24-19(27)10-11-34(24)38(36,37)18-6-4-17(26)5-7-18/h3-7,9,12-14,19,24H,2,8,10-11H2/t19-,24-/m0/s1
• InChIKey: TXCDBSGLVPGQOT-CYFREDJKSA-N
• XLogP: 5.16
• TPSA: 84.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one (CID 157064895) is 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one is [C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?

The InChIKey is TXCDBSGLVPGQOT-CYFREDJKSA-N. The full InChI is InChI=1S/C25H19F5N4O3S/c1-31-21-14-32-20(16-3-9-23(33-13-16)25(28,29)30)12-15(21)2-8-22(35)24-19(27)10-11-34(24)38(36,37)18-6-4-17(26)5-7-18/h3-7,9,12-14,19,24H,2,8,10-11H2/t19-,24-/m0/s1.

What are the key properties of 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one?

1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one has a molecular weight of 550.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one is sourced from PubChem (CID 157064895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).