3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C79H68B3Br2Cl2F11N12O6 — CID 158332818

About 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158332818) has the molecular formula C79H68B3Br2Cl2F11N12O6 and a molecular weight of 1753.62 g/mol. Its IUPAC name is 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158332818
• Molecular Formula: C79H68B3Br2Cl2F11N12O6
• Molecular Weight: 1753.62 g/mol
• Exact Mass: 1750.32
• IUPAC Name: 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(-c2cncc(Br)c2)ccn1.FC(F)(F)c1cc2cc(-c3cncc(-c4ccnc(Cl)c4)c3)cnc2[nH]1.FC(F)(F)c1cc2cc(Br)cnc2[nH]1.Fc1ccccc1-c1cc(-c2cncc(-c3cnc4[nH]c(C(F)(F)F)cc4c3)c2)ccn1.OB(O)c1ccccc1F
• InChI: InChI=1S/C24H14F4N4.C18H10ClF3N4.C12H24B2O4.C10H6BrClN2.C8H4BrF3N2.C6H6BFO2.CH4/c25-20-4-2-1-3-19(20)21-9-14(5-6-30-21)16-8-17(12-29-11-16)18-7-15-10-22(24(26,27)28)32-23(15)31-13-18;19-16-6-10(1-2-24-16)12-4-13(8-23-7-12)14-3-11-5-15(18(20,21)22)26-17(11)25-9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-6-4-2-1-3-5(6)7(9)10;/h1-13H,(H,31,32);1-9H,(H,25,26);1-8H3;1-6H;1-3H,(H,13,14);1-4,9-10H;1H4
• InChIKey: GQFGMNCXVBZECY-UHFFFAOYSA-N
• XLogP: 21.17
• TPSA: 240.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.62
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158332818) is 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Clc1cc(-c2cncc(Br)c2)ccn1.FC(F)(F)c1cc2cc(-c3cncc(-c4ccnc(Cl)c4)c3)cnc2[nH]1.FC(F)(F)c1cc2cc(Br)cnc2[nH]1.Fc1ccccc1-c1cc(-c2cncc(-c3cnc4[nH]c(C(F)(F)F)cc4c3)c2)ccn1.OB(O)c1ccccc1F.

What is the InChIKey of 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GQFGMNCXVBZECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N4.C18H10ClF3N4.C12H24B2O4.C10H6BrClN2.C8H4BrF3N2.C6H6BFO2.CH4/c25-20-4-2-1-3-19(20)21-9-14(5-6-30-21)16-8-17(12-29-11-16)18-7-15-10-22(24(26,27)28)32-23(15)31-13-18;19-16-6-10(1-2-24-16)12-4-13(8-23-7-12)14-3-11-5-15(18(20,21)22)26-17(11)25-9-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;9-5-1-4-2-6(8(10,11)12)14-7(4)13-3-5;8-6-4-2-1-3-5(6)7(9)10;/h1-13H,(H,31,32);1-9H,(H,25,26);1-8H3;1-6H;1-3H,(H,13,14);1-4,9-10H;1H4.

What are the key properties of 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1753.62 g/mol, XLogP of 21.17, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chloro-4-pyridinyl)pyridine;5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;5-[5-(2-chloro-4-pyridinyl)-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;(2-fluorophenyl)boronic acid;5-[5-[2-(2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158332818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).