N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C51H54BBrF2N6O4S — CID 160946007

About N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 160946007) has the molecular formula C51H54BBrF2N6O4S and a molecular weight of 975.81 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 160946007
• Molecular Formula: C51H54BBrF2N6O4S
• Molecular Weight: 975.81 g/mol
• Exact Mass: 974.32
• IUPAC Name: N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCS(=O)(=O)NC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(NCCC)c3ccc(F)cc3)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
• InChI: InChI=1S/C23H22FN3.C14H18BNO2.C14H14BrFN2O2S/c1-4-11-27-23(17-5-8-21(24)9-6-17)20-13-19(14-26-15-20)18-7-10-22(25-3)16(2)12-18;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;1-2-21(19,20)18-14(10-3-5-13(16)6-4-10)11-7-12(15)9-17-8-11/h5-10,12-15,23,27H,4,11H2,1-2H3;7-9H,1-5H3;3-9,14,18H,2H2,1H3
• InChIKey: SVCQNBGESBBVPF-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.81
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 160946007) is N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCS(=O)(=O)NC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(NCCC)c3ccc(F)cc3)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C.

What is the InChIKey of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is SVCQNBGESBBVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3.C14H18BNO2.C14H14BrFN2O2S/c1-4-11-27-23(17-5-8-21(24)9-6-17)20-13-19(14-26-15-20)18-7-10-22(25-3)16(2)12-18;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15;1-2-21(19,20)18-14(10-3-5-13(16)6-4-10)11-7-12(15)9-17-8-11/h5-10,12-15,23,27H,4,11H2,1-2H3;7-9H,1-5H3;3-9,14,18H,2H2,1H3.

What are the key properties of N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 975.81 g/mol, XLogP of 11.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]ethanesulfonamide;N-[(4-fluorophenyl)-[5-(4-isocyano-3-methylphenyl)-3-pyridinyl]methyl]propan-1-amine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160946007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).