methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate

C67H61BBrF12N5O24S4 — CID 158216007

About methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate

methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate (PubChem CID 158216007) has the molecular formula C67H61BBrF12N5O24S4 and a molecular weight of 1767.20 g/mol. Its IUPAC name is methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate
• PubChem CID: 158216007
• Molecular Formula: C67H61BBrF12N5O24S4
• Molecular Weight: 1767.20 g/mol
• Exact Mass: 1765.17
• IUPAC Name: methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(CS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC(F)(F)F)c1.COC(=O)c1cncc(CS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)c1.COC(=O)c1cncc(CS(=O)(=O)c2cc(O)ccc2OC(F)(F)F)c1.COC(=O)c1cncc(N(C)S(=O)(=O)c2cc(OC)ccc2OC(F)(F)F)c1
• InChI: InChI=1S/C21H23BF3NO7S.C16H15F3N2O6S.C15H11BrF3NO5S.C15H12F3NO6S/c1-19(2)20(3,4)33-22(32-19)15-6-7-16(31-21(23,24)25)17(9-15)34(28,29)12-13-8-14(11-26-10-13)18(27)30-5;1-21(11-6-10(8-20-9-11)15(22)26-3)28(23,24)14-7-12(25-2)4-5-13(14)27-16(17,18)19;1-24-14(21)10-4-9(6-20-7-10)8-26(22,23)13-5-11(16)2-3-12(13)25-15(17,18)19;1-24-14(21)10-4-9(6-19-7-10)8-26(22,23)13-5-11(20)2-3-12(13)25-15(16,17)18/h6-11H,12H2,1-5H3;4-9H,1-3H3;2-7H,8H2,1H3;2-7,20H,8H2,1H3
• InChIKey: GCQPTDHMIUTXOH-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 381.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.20
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate?

The IUPAC name of methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate (CID 158216007) is methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate is COC(=O)c1cncc(CS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC(F)(F)F)c1.COC(=O)c1cncc(CS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)c1.COC(=O)c1cncc(CS(=O)(=O)c2cc(O)ccc2OC(F)(F)F)c1.COC(=O)c1cncc(N(C)S(=O)(=O)c2cc(OC)ccc2OC(F)(F)F)c1.

What is the InChIKey of methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate?

The InChIKey is GCQPTDHMIUTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BF3NO7S.C16H15F3N2O6S.C15H11BrF3NO5S.C15H12F3NO6S/c1-19(2)20(3,4)33-22(32-19)15-6-7-16(31-21(23,24)25)17(9-15)34(28,29)12-13-8-14(11-26-10-13)18(27)30-5;1-21(11-6-10(8-20-9-11)15(22)26-3)28(23,24)14-7-12(25-2)4-5-13(14)27-16(17,18)19;1-24-14(21)10-4-9(6-20-7-10)8-26(22,23)13-5-11(16)2-3-12(13)25-15(17,18)19;1-24-14(21)10-4-9(6-19-7-10)8-26(22,23)13-5-11(20)2-3-12(13)25-15(16,17)18/h6-11H,12H2,1-5H3;4-9H,1-3H3;2-7H,8H2,1H3;2-7,20H,8H2,1H3.

What are the key properties of methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate?

methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate has a molecular weight of 1767.20 g/mol, XLogP of 11.59, 22 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-hydroxy-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate;methyl 5-[[5-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-methylamino]pyridine-3-carboxylate;methyl 5-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]sulfonylmethyl]pyridine-3-carboxylate is sourced from PubChem (CID 158216007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).