tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C53H61FN14O9S2Si — CID 167593459

About tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167593459) has the molecular formula C53H61FN14O9S2Si and a molecular weight of 1149.38 g/mol. Its IUPAC name is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• PubChem CID: 167593459
• Molecular Formula: C53H61FN14O9S2Si
• Molecular Weight: 1149.38 g/mol
• Exact Mass: 1148.39
• IUPAC Name: tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• SMILES: Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)o1.[C-]#[N+]c1ccnc(S(=O)(=O)F)c1
• InChI: InChI=1S/C26H39N5O4Si.C21H19N7O3S.C6H3FN2O2S/c1-17-29-30-25(34-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)35-26(2,3)4;1-12-27-28-21(31-12)17-10-25-20-16(3-5-24-20)19(17)26-15-6-14(7-15)11-32(29,30)18-8-13(9-22)2-4-23-18;1-8-5-2-3-9-6(4-5)12(7,10)11/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);2-5,8,10,14-15H,6-7,11H2,1H3,(H2,24,25,26);2-4H
• InChIKey: ISKRYRBCLHAHRA-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 306.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.38
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'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-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The IUPAC name of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167593459) is tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

What is the SMILES notation for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The canonical SMILES for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is Cc1nnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.Cc1nnc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2NC2CC(CC(=O)OC(C)(C)C)C2)o1.[C-]#[N+]c1ccnc(S(=O)(=O)F)c1.

What is the InChIKey of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The InChIKey is ISKRYRBCLHAHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4Si.C21H19N7O3S.C6H3FN2O2S/c1-17-29-30-25(34-17)21-15-27-24-20(8-9-31(24)16-33-10-11-36(5,6)7)23(21)28-19-12-18(13-19)14-22(32)35-26(2,3)4;1-12-27-28-21(31-12)17-10-25-20-16(3-5-24-20)19(17)26-15-6-14(7-15)11-32(29,30)18-8-13(9-22)2-4-23-18;1-8-5-2-3-9-6(4-5)12(7,10)11/h8-9,15,18-19H,10-14,16H2,1-7H3,(H,27,28);2-5,8,10,14-15H,6-7,11H2,1H3,(H2,24,25,26);2-4H.

What are the key properties of tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 1149.38 g/mol, XLogP of 9.77, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate;4-isocyanopyridine-2-sulfonyl fluoride;2-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167593459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).