3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

C98H107BBr4ClF14N15O18S3 — CID 157234722

About 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid

3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (PubChem CID 157234722) has the molecular formula C98H107BBr4ClF14N15O18S3 and a molecular weight of 2511.07 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

• Compound Name: 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• PubChem CID: 157234722
• Molecular Formula: C98H107BBr4ClF14N15O18S3
• Molecular Weight: 2511.07 g/mol
• Exact Mass: 2505.34
• IUPAC Name: 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
• SMILES: C.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cncc(Br)c1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NCc1cncc(Br)c1.O=C(CCc1cncc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cncc(Br)c1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cncc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C23H19F5N4O3S.C18H17BrF2N2O3S.C17H22BrFN2O3.C12H14BrFN2O.C10H16FNO4.C6H7BrN2.C6H4ClFO2S.C5H4BF3N2O2.CH4/c24-17-2-4-19(5-3-17)36(34,35)32-13-18(25)8-20(32)21(33)6-1-14-7-15(10-29-9-14)16-11-30-22(31-12-16)23(26,27)28;19-13-7-12(9-22-10-13)1-6-18(24)17-8-15(21)11-23(17)27(25,26)16-4-2-14(20)3-5-16;1-17(2,3)24-16(23)21-10-13(19)7-14(21)15(22)5-4-11-6-12(18)9-20-8-11;13-9-3-8(5-15-6-9)1-2-12(17)11-4-10(14)7-16-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6-1-5(2-8)3-9-4-6;7-11(9,10)6-3-1-5(8)2-4-6;7-5(8,9)4-10-1-3(2-11-4)6(12)13;/h2-5,7,9-12,18,20H,1,6,8,13H2;2-5,7,9-10,15,17H,1,6,8,11H2;6,8-9,13-14H,4-5,7,10H2,1-3H3;3,5-6,10-11,16H,1-2,4,7H2;6-7H,4-5H2,1-3H3,(H,13,14);1,3-4H,2,8H2;1-4H;1-2,12-13H;1H4/t18-,20+;15-,17+;13-,14+;10-,11+;6-,7+;;;;/m11111..../s1
• InChIKey: AUMQULHGPKSIBV-POZCDMCSSA-N
• XLogP: 17.31
• TPSA: 468.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2511.07
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The IUPAC name of 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid (CID 157234722) is 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid.

What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The canonical SMILES for 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is C.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)CCc1cncc(Br)c1.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.NCc1cncc(Br)c1.O=C(CCc1cncc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cncc(Br)c1)[C@@H]1C[C@@H](F)CN1.O=C(CCc1cncc(Br)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.O=S(=O)(Cl)c1ccc(F)cc1.OB(O)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

The InChIKey is AUMQULHGPKSIBV-POZCDMCSSA-N. The full InChI is InChI=1S/C23H19F5N4O3S.C18H17BrF2N2O3S.C17H22BrFN2O3.C12H14BrFN2O.C10H16FNO4.C6H7BrN2.C6H4ClFO2S.C5H4BF3N2O2.CH4/c24-17-2-4-19(5-3-17)36(34,35)32-13-18(25)8-20(32)21(33)6-1-14-7-15(10-29-9-14)16-11-30-22(31-12-16)23(26,27)28;19-13-7-12(9-22-10-13)1-6-18(24)17-8-15(21)11-23(17)27(25,26)16-4-2-14(20)3-5-16;1-17(2,3)24-16(23)21-10-13(19)7-14(21)15(22)5-4-11-6-12(18)9-20-8-11;13-9-3-8(5-15-6-9)1-2-12(17)11-4-10(14)7-16-11;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-6-1-5(2-8)3-9-4-6;7-11(9,10)6-3-1-5(8)2-4-6;7-5(8,9)4-10-1-3(2-11-4)6(12)13;/h2-5,7,9-12,18,20H,1,6,8,13H2;2-5,7,9-10,15,17H,1,6,8,11H2;6,8-9,13-14H,4-5,7,10H2,1-3H3;3,5-6,10-11,16H,1-2,4,7H2;6-7H,4-5H2,1-3H3,(H,13,14);1,3-4H,2,8H2;1-4H;1-2,12-13H;1H4/t18-,20+;15-,17+;13-,14+;10-,11+;6-,7+;;;;/m11111..../s1.

What are the key properties of 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid?

3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 2511.07 g/mol, XLogP of 17.31, 25 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 157234722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).