6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

C38H38BBr3ClN5O4S — CID 90935116

About 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (PubChem CID 90935116) has the molecular formula C38H38BBr3ClN5O4S and a molecular weight of 946.80 g/mol. Its IUPAC name is 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• PubChem CID: 90935116
• Molecular Formula: C38H38BBr3ClN5O4S
• Molecular Weight: 946.80 g/mol
• Exact Mass: 943.00
• IUPAC Name: 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
• SMILES: Brc1cccc(Br)n1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Clc1ccc(CNc2cccc(Br)n2)cc1
• InChI: InChI=1S/C21H25BN2O4S.C12H10BrClN2.C5H3Br2N/c1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22;13-11-2-1-3-12(16-11)15-8-9-4-6-10(14)7-5-9;6-4-2-1-3-5(7)8-4/h7-13H,1-6H3;1-7H,8H2,(H,15,16);1-3H
• InChIKey: LUTIIHGQDAQCJA-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.80
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine (CID 90935116) is 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is Brc1cccc(Br)n1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Clc1ccc(CNc2cccc(Br)n2)cc1.

What is the InChIKey of 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

The InChIKey is LUTIIHGQDAQCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O4S.C12H10BrClN2.C5H3Br2N/c1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22;13-11-2-1-3-12(16-11)15-8-9-4-6-10(14)7-5-9;6-4-2-1-3-5(7)8-4/h7-13H,1-6H3;1-7H,8H2,(H,15,16);1-3H.

What are the key properties of 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine?

6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 946.80 g/mol, XLogP of 9.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[(4-chlorophenyl)methyl]pyridin-2-amine;2,6-dibromopyridine;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90935116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).