tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C79H99ClN16O14S2Si2 — CID 167668239

About tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167668239) has the molecular formula C79H99ClN16O14S2Si2 and a molecular weight of 1652.52 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• PubChem CID: 167668239
• Molecular Formula: C79H99ClN16O14S2Si2
• Molecular Weight: 1652.52 g/mol
• Exact Mass: 1650.62
• IUPAC Name: tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
• SMILES: CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)CC1CC(Nc2c(C(=O)NCC=O)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1
• InChI: InChI=1S/C26H40N4O5Si.C25H37N5O4Si.C21H18N6O3S.C7H4ClNO2S/c1-26(2,3)35-22(32)15-18-13-19(14-18)29-23-20-7-9-30(17-34-11-12-36(4,5)6)24(20)28-16-21(23)25(33)27-8-10-31;1-25(2,3)34-21(31)13-17-11-18(12-17)28-22-19-7-8-30(16-32-9-10-35(4,5)6)23(19)26-14-20(22)24-29-27-15-33-24;22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21;1-9-6-3-2-4-7(5-6)12(8,10)11/h7,9-10,16,18-19H,8,11-15,17H2,1-6H3,(H,27,33)(H,28,29);7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28);1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26);2-5H
• InChIKey: SYHHONAGTLURFB-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 391.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.52
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The IUPAC name of tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167668239) is tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

What is the SMILES notation for tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The canonical SMILES for tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CC(C)(C)OC(=O)CC1CC(Nc2c(C(=O)NCC=O)cnc3c2ccn3COCC[Si](C)(C)C)C1.N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nnco4)cnc4[nH]ccc34)C2)c1.[C-]#[N+]c1cccc(S(=O)(=O)Cl)c1.

What is the InChIKey of tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

The InChIKey is SYHHONAGTLURFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5Si.C25H37N5O4Si.C21H18N6O3S.C7H4ClNO2S/c1-26(2,3)35-22(32)15-18-13-19(14-18)29-23-20-7-9-30(17-34-11-12-36(4,5)6)24(20)28-16-21(23)25(33)27-8-10-31;1-25(2,3)34-21(31)13-17-11-18(12-17)28-22-19-7-8-30(16-32-9-10-35(4,5)6)23(19)26-14-20(22)24-29-27-15-33-24;22-9-13-2-1-3-16(8-13)31(28,29)11-14-6-15(7-14)26-19-17-4-5-23-20(17)24-10-18(19)21-27-25-12-30-21;1-9-6-3-2-4-7(5-6)12(8,10)11/h7,9-10,16,18-19H,8,11-15,17H2,1-6H3,(H,27,33)(H,28,29);7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28);1-5,8,10,12,14-15H,6-7,11H2,(H2,23,24,26);2-5H.

What are the key properties of tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?

tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 1652.52 g/mol, XLogP of 14.83, 29 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;tert-butyl 2-[3-[[5-(2-oxoethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;3-isocyanobenzenesulfonyl chloride;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167668239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).