N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C52H58BBrFN5O4S — CID 159863817

About N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159863817) has the molecular formula C52H58BBrFN5O4S and a molecular weight of 959.85 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159863817
• Molecular Formula: C52H58BBrFN5O4S
• Molecular Weight: 959.85 g/mol
• Exact Mass: 958.35
• IUPAC Name: N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCNC(c1cncc(Br)c1)C1CC1.[2H]CF.[C-]#[N+]c1ccc2cc(-c3cncc(C(CS(C)(=O)=O)C4CC4)c3)ccc2c1.[C-]#[N+]c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1
• InChI: InChI=1S/C22H20N2O2S.C17H18BNO2.C12H17BrN2.CH3F/c1-23-21-8-7-16-9-17(5-6-18(16)11-21)19-10-20(13-24-12-19)22(15-3-4-15)14-27(2,25)26;1-16(2)17(3,4)21-18(20-16)14-8-6-13-11-15(19-5)9-7-12(13)10-14;1-2-5-15-12(9-3-4-9)10-6-11(13)8-14-7-10;1-2/h5-13,15,22H,3-4,14H2,2H3;6-11H,1-4H3;6-9,12,15H,2-5H2,1H3;1H3/i;;;1D
• InChIKey: NRMDQSOUZLIXQL-PBJKEDEQSA-N
• XLogP: 12.56
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.85
LogP ≤ 5	12.56
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)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159863817) is N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCNC(c1cncc(Br)c1)C1CC1.[2H]CF.[C-]#[N+]c1ccc2cc(-c3cncc(C(CS(C)(=O)=O)C4CC4)c3)ccc2c1.[C-]#[N+]c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.

What is the InChIKey of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is NRMDQSOUZLIXQL-PBJKEDEQSA-N. The full InChI is InChI=1S/C22H20N2O2S.C17H18BNO2.C12H17BrN2.CH3F/c1-23-21-8-7-16-9-17(5-6-18(16)11-21)19-10-20(13-24-12-19)22(15-3-4-15)14-27(2,25)26;1-16(2)17(3,4)21-18(20-16)14-8-6-13-11-15(19-5)9-7-12(13)10-14;1-2-5-15-12(9-3-4-9)10-6-11(13)8-14-7-10;1-2/h5-13,15,22H,3-4,14H2,2H3;6-11H,1-4H3;6-9,12,15H,2-5H2,1H3;1H3/i;;;1D.

What are the key properties of N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

N-[(5-bromo-3-pyridinyl)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 959.85 g/mol, XLogP of 12.56, 11 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)-cyclopropylmethyl]propan-1-amine;3-(1-cyclopropyl-2-methylsulfonylethyl)-5-(6-isocyanonaphthalen-2-yl)pyridine;deuterio(fluoro)methane;2-(6-isocyanonaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).