tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

C48H72N10O8SSi2 — CID 167652364

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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine

tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 167652364) has the molecular formula C48H72N10O8SSi2 and a molecular weight of 1005.40 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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
• PubChem CID: 167652364
• Molecular Formula: C48H72N10O8SSi2
• Molecular Weight: 1005.40 g/mol
• Exact Mass: 1004.48
• 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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine
• SMILES: CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CCCS(=O)(=O)CC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C25H37N5O4Si.C23H35N5O4SSi/c1-25(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;1-5-9-33(29,30)14-17-11-18(12-17)26-21-19-6-7-28(16-31-8-10-34(2,3)4)22(19)24-13-20(21)23-27-25-15-32-23/h7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28);6-7,13,15,17-18H,5,8-12,14,16H2,1-4H3,(H,24,26)
• InChIKey: QTLGPEDGRVAUII-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 216.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.40
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine (CID 167652364) 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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine.

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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is CC(C)(C)OC(=O)CC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)C1.CCCS(=O)(=O)CC1CC(Nc2c(-c3nnco3)cnc3c2ccn3COCC[Si](C)(C)C)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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

The InChIKey is QTLGPEDGRVAUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O4Si.C23H35N5O4SSi/c1-25(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;1-5-9-33(29,30)14-17-11-18(12-17)26-21-19-6-7-28(16-31-8-10-34(2,3)4)22(19)24-13-20(21)23-27-25-15-32-23/h7-8,14-15,17-18H,9-13,16H2,1-6H3,(H,26,28);6-7,13,15,17-18H,5,8-12,14,16H2,1-4H3,(H,24,26).

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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine?

tert-butyl 2-[3-[[5-(1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1005.40 g/mol, XLogP of 9.73, 22 rotatable bonds, 2 hydrogen bond donors, and 18 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;5-(1,3,4-oxadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 167652364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).