1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane

C93H90BBr11F4N11O25PS — CID 159180488

About 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane (PubChem CID 159180488) has the molecular formula C93H90BBr11F4N11O25PS and a molecular weight of 2790.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane
• PubChem CID: 159180488
• Molecular Formula: C93H90BBr11F4N11O25PS
• Molecular Weight: 2790.58 g/mol
• Exact Mass: 2778.66
• IUPAC Name: 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane
• SMILES: BrP(Br)(Br)(Br)Br.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.COC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.COC(=O)c1cc(Br)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(Br)cc(CO)n1.O=C(O)c1cc(Br)cc(CBr)n1.O=C(O)c1cc(Br)cc(CO)n1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O
• InChI: InChI=1S/C21H16BrF2N3O4.C19H21BN2O4S.C18H25BrN2O6.C13H9F2NO3.C8H8BrNO3.C7H5Br2NO2.C7H6BrNO3.Br5P/c1-31-21(30)18-9-13(22)8-14(26-18)10-25-19(28)15-3-2-6-27(20(15)29)11-12-4-5-16(23)17(24)7-12;1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)10-12-8-11(19)9-13(20-12)14(22)25-7;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-13-8(12)7-3-5(9)2-6(4-11)10-7;8-3-5-1-4(9)2-6(10-5)7(11)12;8-4-1-5(3-10)9-6(2-4)7(11)12;1-6(2,3,4)5/h2-9H,10-11H2,1H3,(H,25,28);5-13H,1-4H3;8-9H,10H2,1-7H3;1-6H,7H2,(H,18,19);2-3,11H,4H2,1H3;1-2H,3H2,(H,11,12);1-2,10H,3H2,(H,11,12)
• InChIKey: KMVBILCRVHFMSC-UHFFFAOYSA-N
• XLogP: 21.48
• TPSA: 495.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2790.58
LogP ≤ 5	21.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane?

The IUPAC name of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane (CID 159180488) is 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane.

What is the SMILES notation for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane?

The canonical SMILES for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane is BrP(Br)(Br)(Br)Br.CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)OC1(C)C.COC(=O)c1cc(Br)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.COC(=O)c1cc(Br)cc(CNC(=O)c2cccn(Cc3ccc(F)c(F)c3)c2=O)n1.COC(=O)c1cc(Br)cc(CO)n1.O=C(O)c1cc(Br)cc(CBr)n1.O=C(O)c1cc(Br)cc(CO)n1.O=C(O)c1cccn(Cc2ccc(F)c(F)c2)c1=O.

What is the InChIKey of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane?

The InChIKey is KMVBILCRVHFMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2N3O4.C19H21BN2O4S.C18H25BrN2O6.C13H9F2NO3.C8H8BrNO3.C7H5Br2NO2.C7H6BrNO3.Br5P/c1-31-21(30)18-9-13(22)8-14(26-18)10-25-19(28)15-3-2-6-27(20(15)29)11-12-4-5-16(23)17(24)7-12;1-18(2)19(3,4)26-20(25-18)16-13-22(17-15(16)11-8-12-21-17)27(23,24)14-9-6-5-7-10-14;1-17(2,3)26-15(23)21(16(24)27-18(4,5)6)10-12-8-11(19)9-13(20-12)14(22)25-7;14-10-4-3-8(6-11(10)15)7-16-5-1-2-9(12(16)17)13(18)19;1-13-8(12)7-3-5(9)2-6(4-11)10-7;8-3-5-1-4(9)2-6(10-5)7(11)12;8-4-1-5(3-10)9-6(2-4)7(11)12;1-6(2,3,4)5/h2-9H,10-11H2,1H3,(H,25,28);5-13H,1-4H3;8-9H,10H2,1-7H3;1-6H,7H2,(H,18,19);2-3,11H,4H2,1H3;1-2H,3H2,(H,11,12);1-2,10H,3H2,(H,11,12);.

What are the key properties of 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane?

1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane has a molecular weight of 2790.58 g/mol, XLogP of 21.48, 21 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;4-bromo-6-(bromomethyl)pyridine-2-carboxylic acid;4-bromo-6-(hydroxymethyl)pyridine-2-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylic acid;methyl 6-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-bromopyridine-2-carboxylate;methyl 4-bromo-6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]pyridine-2-carboxylate;methyl 4-bromo-6-(hydroxymethyl)pyridine-2-carboxylate;pentabromo-λ5-phosphane is sourced from PubChem (CID 159180488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).