7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide

C42H50BBrF2N4O6S2 — CID 159955362

About 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide

7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 159955362) has the molecular formula C42H50BBrF2N4O6S2 and a molecular weight of 899.73 g/mol. Its IUPAC name is 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 159955362
• Molecular Formula: C42H50BBrF2N4O6S2
• Molecular Weight: 899.73 g/mol
• Exact Mass: 898.24
• IUPAC Name: 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CC1=C(Br)c2ncc(F)cc2C1.CC1=C(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2C1.CN(C)S(=O)(=O)c1ccc(CB2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C18H19FN2O2S.C15H24BNO4S.C9H7BrFN/c1-12-8-14-10-15(19)11-20-18(14)17(12)9-13-4-6-16(7-5-13)24(22,23)21(2)3;1-14(2)15(3,4)21-16(20-14)11-12-7-9-13(10-8-12)22(18,19)17(5)6;1-5-2-6-3-7(11)4-12-9(6)8(5)10/h4-7,10-11H,8-9H2,1-3H3;7-10H,11H2,1-6H3;3-4H,2H2,1H3
• InChIKey: OCQKQARUTBUBKQ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 119.00 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.73
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide (CID 159955362) is 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide is CC1=C(Br)c2ncc(F)cc2C1.CC1=C(Cc2ccc(S(=O)(=O)N(C)C)cc2)c2ncc(F)cc2C1.CN(C)S(=O)(=O)c1ccc(CB2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is OCQKQARUTBUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S.C15H24BNO4S.C9H7BrFN/c1-12-8-14-10-15(19)11-20-18(14)17(12)9-13-4-6-16(7-5-13)24(22,23)21(2)3;1-14(2)15(3,4)21-16(20-14)11-12-7-9-13(10-8-12)22(18,19)17(5)6;1-5-2-6-3-7(11)4-12-9(6)8(5)10/h4-7,10-11H,8-9H2,1-3H3;7-10H,11H2,1-6H3;3-4H,2H2,1H3.

What are the key properties of 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide?

7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 899.73 g/mol, XLogP of 8.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-fluoro-6-methyl-5H-cyclopenta[b]pyridine;N,N-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzenesulfonamide;4-[(3-fluoro-6-methyl-5H-cyclopenta[b]pyridin-7-yl)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159955362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).