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

C52H55BBrF2N5O4S — CID 158097251

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

N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158097251) has the molecular formula C52H55BBrF2N5O4S and a molecular weight of 974.82 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158097251
• Molecular Formula: C52H55BBrF2N5O4S
• Molecular Weight: 974.82 g/mol
• Exact Mass: 973.32
• IUPAC Name: N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCNC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(CS(=O)(=O)CC)c3ccc(F)cc3)c2)cc1C.[C-]#[N+]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C
• InChI: InChI=1S/C23H21FN2O2S.C15H16BrFN2.C14H18BNO2/c1-4-29(27,28)15-22(17-5-8-21(24)9-6-17)20-12-19(13-26-14-20)18-7-10-23(25-3)16(2)11-18;1-2-7-19-15(11-3-5-14(17)6-4-11)12-8-13(16)10-18-9-12;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15/h5-14,22H,4,15H2,1-2H3;3-6,8-10,15,19H,2,7H2,1H3;7-9H,1-5H3
• InChIKey: FOUYDLKWRSOSOR-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.82
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	1
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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158097251) is N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCNC(c1ccc(F)cc1)c1cncc(Br)c1.[C-]#[N+]c1ccc(-c2cncc(C(CS(=O)(=O)CC)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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is FOUYDLKWRSOSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S.C15H16BrFN2.C14H18BNO2/c1-4-29(27,28)15-22(17-5-8-21(24)9-6-17)20-12-19(13-26-14-20)18-7-10-23(25-3)16(2)11-18;1-2-7-19-15(11-3-5-14(17)6-4-11)12-8-13(16)10-18-9-12;1-10-9-11(7-8-12(10)16-6)15-17-13(2,3)14(4,5)18-15/h5-14,22H,4,15H2,1-2H3;3-6,8-10,15,19H,2,7H2,1H3;7-9H,1-5H3.

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

N-[(5-bromo-3-pyridinyl)-(4-fluorophenyl)methyl]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 974.82 g/mol, XLogP of 12.23, 12 rotatable bonds, 1 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]propan-1-amine;3-[2-ethylsulfonyl-1-(4-fluorophenyl)ethyl]-5-(4-isocyano-3-methylphenyl)pyridine;2-(4-isocyano-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158097251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).