1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C122H129Br2ClN18O18S4 — CID 167547701

About 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167547701) has the molecular formula C122H129Br2ClN18O18S4 and a molecular weight of 2459.01 g/mol. Its IUPAC name is 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

• Compound Name: 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• PubChem CID: 167547701
• Molecular Formula: C122H129Br2ClN18O18S4
• Molecular Weight: 2459.01 g/mol
• Exact Mass: 2454.67
• IUPAC Name: 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• SMILES: CC(=O)c1ccnc(Br)c1.CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)c1.CCC(=O)c1ccnc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1
• InChI: InChI=1S/C32H36N4O5S.C27H25N5O3S.C25H30N4O3.C24H28BrN3O4S.C7H6BrNO.C7H4ClNO2S/c1-6-28(37)22-11-13-33-27(18-22)26-19-34-31-25(12-14-36(31)42(39,40)24-9-7-20(2)8-10-24)30(26)35-23-15-21(16-23)17-29(38)41-32(3,4)5;1-2-25(33)19-6-8-29-24(13-19)23-15-31-27-22(7-9-30-27)26(23)32-20-10-18(11-20)16-36(34,35)21-5-3-4-17(12-21)14-28;1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4;1-5(10)6-2-3-9-7(8)4-6;1-9-6-3-2-4-7(5-6)12(8,10)11/h7-14,18-19,21,23H,6,15-17H2,1-5H3,(H,34,35);3-9,12-13,15,18,20H,2,10-11,16H2,1H3,(H2,30,31,32);6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);2-4H,1H3;2-5H
• InChIKey: BZSQQVDYVLLTLW-UHFFFAOYSA-N
• XLogP: 25.53
• TPSA: 504.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2459.01
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The IUPAC name of 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167547701) is 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

What is the SMILES notation for 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The canonical SMILES for 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is CC(=O)c1ccnc(Br)c1.CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.CCC(=O)c1ccnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)c1.CCC(=O)c1ccnc(-c2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2NC2CC(CC(=O)OC(C)(C)C)C2)c1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.

What is the InChIKey of 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The InChIKey is BZSQQVDYVLLTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S.C27H25N5O3S.C25H30N4O3.C24H28BrN3O4S.C7H6BrNO.C7H4ClNO2S/c1-6-28(37)22-11-13-33-27(18-22)26-19-34-31-25(12-14-36(31)42(39,40)24-9-7-20(2)8-10-24)30(26)35-23-15-21(16-23)17-29(38)41-32(3,4)5;1-2-25(33)19-6-8-29-24(13-19)23-15-31-27-22(7-9-30-27)26(23)32-20-10-18(11-20)16-36(34,35)21-5-3-4-17(12-21)14-28;1-5-21(30)16-6-8-26-20(13-16)19-14-28-24-18(7-9-27-24)23(19)29-17-10-15(11-17)12-22(31)32-25(2,3)4;1-15-5-7-18(8-6-15)33(30,31)28-10-9-19-22(20(25)14-26-23(19)28)27-17-11-16(12-17)13-21(29)32-24(2,3)4;1-5(10)6-2-3-9-7(8)4-6;1-9-6-3-2-4-7(5-6)12(8,10)11/h7-14,18-19,21,23H,6,15-17H2,1-5H3,(H,34,35);3-9,12-13,15,18,20H,2,10-11,16H2,1H3,(H2,30,31,32);6-9,13-15,17H,5,10-12H2,1-4H3,(H2,27,28,29);5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);2-4H,1H3;2-5H.

What are the key properties of 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 2459.01 g/mol, XLogP of 25.53, 32 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bromo-4-pyridinyl)ethanone;tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[1-(4-methylphenyl)sulfonyl-5-(4-propanoyl-2-pyridinyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(4-propanoyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167547701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).