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-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride

C44H36ClF9N8O4S — CID 157064893

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-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride

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-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride (PubChem CID 157064893) has the molecular formula C44H36ClF9N8O4S and a molecular weight of 979.33 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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride.

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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
• PubChem CID: 157064893
• Molecular Formula: C44H36ClF9N8O4S
• Molecular Weight: 979.33 g/mol
• Exact Mass: 978.21
• 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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride
• SMILES: Cl.[C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.[C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@H]1NCC[C@@H]1F
• InChI: InChI=1S/C25H19F5N4O3S.C19H16F4N4O.ClH/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;1-24-15-10-26-14(12-3-5-17(27-9-12)19(21,22)23)8-11(15)2-4-16(28)18-13(20)6-7-25-18;/h3-7,9,12-14,19,24H,2,8,10-11H2;3,5,8-10,13,18,25H,2,4,6-7H2;1H/t19-,24-;13-,18-;/m00./s1
• InChIKey: OPESJBWRROCCCU-QHUMKWDUSA-N
• XLogP: 9.49
• TPSA: 143.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.33
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?

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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride (CID 157064893) 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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride.

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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?

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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride is Cl.[C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.[C-]#[N+]c1cnc(-c2ccc(C(F)(F)F)nc2)cc1CCC(=O)[C@H]1NCC[C@@H]1F.

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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?

The InChIKey is OPESJBWRROCCCU-QHUMKWDUSA-N. The full InChI is InChI=1S/C25H19F5N4O3S.C19H16F4N4O.ClH/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;1-24-15-10-26-14(12-3-5-17(27-9-12)19(21,22)23)8-11(15)2-4-16(28)18-13(20)6-7-25-18;/h3-7,9,12-14,19,24H,2,8,10-11H2;3,5,8-10,13,18,25H,2,4,6-7H2;1H/t19-,24-;13-,18-;/m00./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-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride?

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-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride has a molecular weight of 979.33 g/mol, XLogP of 9.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 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;1-[(2R,3S)-3-fluoropyrrolidin-2-yl]-3-[5-isocyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]propan-1-one;hydrochloride is sourced from PubChem (CID 157064893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).