sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C45H56BBr3N9NaO10S3 — CID 157360221

About sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 157360221) has the molecular formula C45H56BBr3N9NaO10S3 and a molecular weight of 1252.71 g/mol. Its IUPAC name is sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 157360221
• Molecular Formula: C45H56BBr3N9NaO10S3
• Molecular Weight: 1252.71 g/mol
• Exact Mass: 1249.09
• IUPAC Name: sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: BrCc1cncc(Br)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.CS(=O)(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CS(=O)(=O)Cc1cncc(Br)c1.CS(=O)[O-].[Na+]
• InChI: InChI=1S/C16H18N4O3S.C15H22BN3O3.C7H8BrNO2S.C6H5Br2N.CH4O2S.Na/c1-24(22,23)10-11-5-13(8-18-7-11)14-6-12-3-2-4-20(16(17)21)15(12)19-9-14;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-12(10,11)5-6-2-7(8)4-9-3-6;7-2-5-1-6(8)4-9-3-5;1-4(2)3;/h5-9H,2-4,10H2,1H3,(H2,17,21);8-9H,5-7H2,1-4H3,(H2,17,20);2-4H,5H2,1H3;1,3-4H,2H2;1H3,(H,2,3);/q;;;;;+1/p-1
• InChIKey: BAJCGBWLJZJQPR-UHFFFAOYSA-M
• XLogP: 3.36
• TPSA: 283.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.71
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 157360221) is sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is BrCc1cncc(Br)c1.CC1(C)OB(c2cnc3c(c2)CCCN3C(N)=O)OC1(C)C.CS(=O)(=O)Cc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1.CS(=O)(=O)Cc1cncc(Br)c1.CS(=O)[O-].[Na+].

What is the InChIKey of sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is BAJCGBWLJZJQPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N4O3S.C15H22BN3O3.C7H8BrNO2S.C6H5Br2N.CH4O2S.Na/c1-24(22,23)10-11-5-13(8-18-7-11)14-6-12-3-2-4-20(16(17)21)15(12)19-9-14;1-14(2)15(3,4)22-16(21-14)11-8-10-6-5-7-19(13(17)20)12(10)18-9-11;1-12(10,11)5-6-2-7(8)4-9-3-6;7-2-5-1-6(8)4-9-3-5;1-4(2)3;/h5-9H,2-4,10H2,1H3,(H2,17,21);8-9H,5-7H2,1-4H3,(H2,17,20);2-4H,5H2,1H3;1,3-4H,2H2;1H3,(H,2,3);/q;;;;;+1/p-1.

What are the key properties of sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 1252.71 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-bromo-5-(bromomethyl)pyridine;3-bromo-5-(methylsulfonylmethyl)pyridine;methanesulfinate;6-[5-(methylsulfonylmethyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 157360221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).