5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

C54H50BBrF12N6O8S2 — CID 162073876

About 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide

5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 162073876) has the molecular formula C54H50BBrF12N6O8S2 and a molecular weight of 1293.85 g/mol. Its IUPAC name is 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 162073876
• Molecular Formula: C54H50BBrF12N6O8S2
• Molecular Weight: 1293.85 g/mol
• Exact Mass: 1292.22
• IUPAC Name: 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC1(C)OB(c2ccc(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C.FC(F)(F)c1ccc(Br)cn1.O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ccc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H28BF3N2O5S.C24H19F6N3O3S.C6H3BrF3N/c1-23(2)24(3,4)35-25(34-23)16-5-10-20(28)15(11-16)13-29-22(31)21-12-18(27)14-30(21)36(32,33)19-8-6-17(26)7-9-19;25-17-3-5-19(6-4-17)37(35,36)33-13-18(26)10-21(33)23(34)32-12-16-9-14(1-7-20(16)27)15-2-8-22(31-11-15)24(28,29)30;7-4-1-2-5(11-3-4)6(8,9)10/h5-11,18,21H,12-14H2,1-4H3,(H,29,31);1-9,11,18,21H,10,12-13H2,(H,32,34);1-3H/t2*18-,21+;/m11./s1
• InChIKey: ZBLKPMMXWXMPNR-AUAQLRQYSA-N
• XLogP: 10.01
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1293.85
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 162073876) is 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is CC1(C)OB(c2ccc(F)c(CNC(=O)[C@@H]3C[C@@H](F)CN3S(=O)(=O)c3ccc(F)cc3)c2)OC1(C)C.FC(F)(F)c1ccc(Br)cn1.O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ccc1F)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZBLKPMMXWXMPNR-AUAQLRQYSA-N. The full InChI is InChI=1S/C24H28BF3N2O5S.C24H19F6N3O3S.C6H3BrF3N/c1-23(2)24(3,4)35-25(34-23)16-5-10-20(28)15(11-16)13-29-22(31)21-12-18(27)14-30(21)36(32,33)19-8-6-17(26)7-9-19;25-17-3-5-19(6-4-17)37(35,36)33-13-18(26)10-21(33)23(34)32-12-16-9-14(1-7-20(16)27)15-2-8-22(31-11-15)24(28,29)30;7-4-1-2-5(11-3-4)6(8,9)10/h5-11,18,21H,12-14H2,1-4H3,(H,29,31);1-9,11,18,21H,10,12-13H2,(H,32,34);1-3H/t2*18-,21+;/m11./s1.

What are the key properties of 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide?

5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1293.85 g/mol, XLogP of 10.01, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162073876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).