tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine

C90H93BrClN19O14S3 — CID 167680341

About tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine

tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine (PubChem CID 167680341) has the molecular formula C90H93BrClN19O14S3 and a molecular weight of 1876.41 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
• PubChem CID: 167680341
• Molecular Formula: C90H93BrClN19O14S3
• Molecular Weight: 1876.41 g/mol
• Exact Mass: 1873.52
• IUPAC Name: tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine
• SMILES: CC(C)(C)OC(=O)CC1CC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.NC1CC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.c1cocn1
• InChI: InChI=1S/C24H28BrN3O4S.C22H19N5O3S.C20H24N4O3.C14H15N5O.C7H4ClNO2S.C3H3NO/c1-15-5-7-18(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;23-11-14-2-1-3-17(10-14)31(28,29)13-15-8-16(9-15)27-20-18-4-5-24-21(18)26-12-19(20)22-25-6-7-30-22;1-20(2,3)27-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-26-19;15-8-5-9(6-8)19-12-10-1-2-16-13(10)18-7-11(12)14-17-3-4-20-14;1-9-6-3-2-4-7(5-6)12(8,10)11;1-2-5-3-4-1/h5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);1-7,10,12,15-16H,8-9,13H2,(H2,24,26,27);4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24);1-4,7-9H,5-6,15H2,(H2,16,18,19);2-5H;1-3H
• InChIKey: VLGBVCXISKRWRX-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 465.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.41
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine (CID 167680341) is tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine.

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

The canonical SMILES for tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.Cc1ccc(S(=O)(=O)n2ccc3c(NC4CC(CC(=O)OC(C)(C)C)C4)c(Br)cnc32)cc1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4ncco4)cnc4[nH]ccc34)C2)c1.NC1CC(Nc2c(-c3ncco3)cnc3[nH]ccc23)C1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.c1cocn1.

What is the InChIKey of tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine?

The InChIKey is VLGBVCXISKRWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S.C22H19N5O3S.C20H24N4O3.C14H15N5O.C7H4ClNO2S.C3H3NO/c1-15-5-7-18(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;23-11-14-2-1-3-17(10-14)31(28,29)13-15-8-16(9-15)27-20-18-4-5-24-21(18)26-12-19(20)22-25-6-7-30-22;1-20(2,3)27-16(25)10-12-8-13(9-12)24-17-14-4-5-21-18(14)23-11-15(17)19-22-6-7-26-19;15-8-5-9(6-8)19-12-10-1-2-16-13(10)18-7-11(12)14-17-3-4-20-14;1-9-6-3-2-4-7(5-6)12(8,10)11;1-2-5-3-4-1/h5-10,14,16-17H,11-13H2,1-4H3,(H,26,27);1-7,10,12,15-16H,8-9,13H2,(H2,24,26,27);4-7,11-13H,8-10H2,1-3H3,(H2,21,23,24);1-4,7-9H,5-6,15H2,(H2,16,18,19);2-5H;1-3H.

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

tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine has a molecular weight of 1876.41 g/mol, XLogP of 18.12, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;1,3-oxazole;3-[[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;1-N-[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclobutane-1,3-diamine is sourced from PubChem (CID 167680341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).