tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C52H73N11O5Si2 — CID 157309957

About tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 157309957) has the molecular formula C52H73N11O5Si2 and a molecular weight of 988.40 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 157309957
• Molecular Formula: C52H73N11O5Si2
• Molecular Weight: 988.40 g/mol
• Exact Mass: 987.53
• IUPAC Name: tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: C1CCOC1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)ccnc21
• InChI: InChI=1S/C26H36N6O3Si.C22H29N5OSi.C4H8O/c1-25(2,3)35-24(33)31-17-26(18-31,9-10-27)32-16-20(15-29-32)21-7-11-28-23-22(21)8-12-30(23)19-34-13-14-36(4,5)6;1-29(2,3)14-13-28-17-26-12-6-20-19(5-11-24-21(20)26)18-15-25-27(16-18)22(9-10-23)7-4-8-22;1-2-4-5-3-1/h7-8,11-12,15-16H,9,13-14,17-19H2,1-6H3;5-6,11-12,15-16H,4,7-9,13-14,17H2,1-3H3;1-4H2
• InChIKey: BCXPWTRLKBPAKP-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 176.09 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.40
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 157309957) is tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is C1CCOC1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ccnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CCC4)c3)ccnc21.

What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is BCXPWTRLKBPAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3Si.C22H29N5OSi.C4H8O/c1-25(2,3)35-24(33)31-17-26(18-31,9-10-27)32-16-20(15-29-32)21-7-11-28-23-22(21)8-12-30(23)19-34-13-14-36(4,5)6;1-29(2,3)14-13-28-17-26-12-6-20-19(5-11-24-21(20)26)18-15-25-27(16-18)22(9-10-23)7-4-8-22;1-2-4-5-3-1/h7-8,11-12,15-16H,9,13-14,17-19H2,1-6H3;5-6,11-12,15-16H,4,7-9,13-14,17H2,1-3H3;1-4H2.

What are the key properties of tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 988.40 g/mol, XLogP of 10.87, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(cyanomethyl)-3-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;oxolane;2-[1-[4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 157309957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).