3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride

C40H44Cl4F4N4O6S2 — CID 158962132

About 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride

3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride (PubChem CID 158962132) has the molecular formula C40H44Cl4F4N4O6S2 and a molecular weight of 958.75 g/mol. Its IUPAC name is 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride
• PubChem CID: 158962132
• Molecular Formula: C40H44Cl4F4N4O6S2
• Molecular Weight: 958.75 g/mol
• Exact Mass: 956.14
• IUPAC Name: 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride
• SMILES: Cc1cnc(Cl)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(Cl)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1
• InChI: InChI=1S/C20H21ClF2N2O3S.C14H18ClFN2O.C6H4ClFO2S.ClH/c1-12-11-24-20(21)9-14(12)3-8-19(26)18-10-17(23)13(2)25(18)29(27,28)16-6-4-15(22)5-7-16;1-8-7-17-14(15)5-10(8)3-4-13(19)12-6-11(16)9(2)18-12;7-11(9,10)6-3-1-5(8)2-4-6;/h4-7,9,11,13,17-18H,3,8,10H2,1-2H3;5,7,9,11-12,18H,3-4,6H2,1-2H3;1-4H;1H/t13-,17+,18-;9-,11+,12-;;/m00../s1
• InChIKey: OALRXPMBRQNELZ-MYASICODSA-N
• XLogP: 8.68
• TPSA: 143.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.75
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The IUPAC name of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride (CID 158962132) is 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride.

What is the SMILES notation for 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The canonical SMILES for 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride is Cc1cnc(Cl)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(Cl)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cl.O=S(=O)(Cl)c1ccc(F)cc1.

What is the InChIKey of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

The InChIKey is OALRXPMBRQNELZ-MYASICODSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3S.C14H18ClFN2O.C6H4ClFO2S.ClH/c1-12-11-24-20(21)9-14(12)3-8-19(26)18-10-17(23)13(2)25(18)29(27,28)16-6-4-15(22)5-7-16;1-8-7-17-14(15)5-10(8)3-4-13(19)12-6-11(16)9(2)18-12;7-11(9,10)6-3-1-5(8)2-4-6;/h4-7,9,11,13,17-18H,3,8,10H2,1-2H3;5,7,9,11-12,18H,3-4,6H2,1-2H3;1-4H;1H/t13-,17+,18-;9-,11+,12-;;/m00../s1.

What are the key properties of 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride?

3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride has a molecular weight of 958.75 g/mol, XLogP of 8.68, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;3-(2-chloro-5-methyl-4-pyridinyl)-1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]propan-1-one;4-fluorobenzenesulfonyl chloride;hydrochloride is sourced from PubChem (CID 158962132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).