1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole

C43H44BBr2F6IN8O6S2 — CID 157334461

About 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole (PubChem CID 157334461) has the molecular formula C43H44BBr2F6IN8O6S2 and a molecular weight of 1244.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
• PubChem CID: 157334461
• Molecular Formula: C43H44BBr2F6IN8O6S2
• Molecular Weight: 1244.52 g/mol
• Exact Mass: 1242.02
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole
• SMILES: C.C.C.CC1(C)OB(c2cnn(C(F)(F)F)c2)OC1(C)C.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21
• InChI: InChI=1S/C17H10BrF3N4O2S.C13H8BrIN2O2S.C10H14BF3N2O2.3CH4/c18-12-6-14-15(11-7-23-25(9-11)17(19,20)21)10-24(16(14)22-8-12)28(26,27)13-4-2-1-3-5-13;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14;;;/h1-10H;1-8H;5-6H,1-4H3;3*1H4
• InChIKey: BFRDRTDHSWKGGM-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 158.02 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.52
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole (CID 157334461) is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole is C.C.C.CC1(C)OB(c2cnn(C(F)(F)F)c2)OC1(C)C.O=S(=O)(c1ccccc1)n1cc(-c2cnn(C(F)(F)F)c2)c2cc(Br)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole?

The InChIKey is BFRDRTDHSWKGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N4O2S.C13H8BrIN2O2S.C10H14BF3N2O2.3CH4/c18-12-6-14-15(11-7-23-25(9-11)17(19,20)21)10-24(16(14)22-8-12)28(26,27)13-4-2-1-3-5-13;14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;1-8(2)9(3,4)18-11(17-8)7-5-15-16(6-7)10(12,13)14;;;/h1-10H;1-8H;5-6H,1-4H3;3*1H4.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole?

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole has a molecular weight of 1244.52 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-bromo-3-[1-(trifluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 157334461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).