tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate

C30H47N5O4Si — CID 177243059

About tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate

tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 177243059) has the molecular formula C30H47N5O4Si and a molecular weight of 569.82 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 177243059
• Molecular Formula: C30H47N5O4Si
• Molecular Weight: 569.82 g/mol
• Exact Mass: 569.34
• IUPAC Name: tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](Nc2c(C#N)cnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)C(C)(C)C1
• InChI: InChI=1S/C30H47N5O4Si/c1-29(2,3)39-28(36)34-18-24(30(4,5)19-34)33-26-22(15-31)16-32-27-25(26)23(21-9-11-37-12-10-21)17-35(27)20-38-13-14-40(6,7)8/h16-17,21,24H,9-14,18-20H2,1-8H3,(H,32,33)/t24-/m0/s1
• InChIKey: OULFYVRIZMNNCC-DEOSSOPVSA-N
• XLogP: 6.17
• TPSA: 101.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate (CID 177243059) is tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2c(C#N)cnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)C(C)(C)C1.

What is the InChIKey of tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate?

The InChIKey is OULFYVRIZMNNCC-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H47N5O4Si/c1-29(2,3)39-28(36)34-18-24(30(4,5)19-34)33-26-22(15-31)16-32-27-25(26)23(21-9-11-37-12-10-21)17-35(27)20-38-13-14-40(6,7)8/h16-17,21,24H,9-14,18-20H2,1-8H3,(H,32,33)/t24-/m0/s1.

What are the key properties of tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate?

tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 569.82 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 177243059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).