1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C27H42N4O3Si — CID 177243222

About 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177243222) has the molecular formula C27H42N4O3Si and a molecular weight of 498.74 g/mol. Its IUPAC name is 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 177243222
• Molecular Formula: C27H42N4O3Si
• Molecular Weight: 498.74 g/mol
• Exact Mass: 498.30
• IUPAC Name: 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](Nc2ccnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)C(C)(C)C1
• InChI: InChI=1S/C27H42N4O3Si/c1-7-24(32)30-17-23(27(2,3)18-30)29-22-8-11-28-26-25(22)21(20-9-12-33-13-10-20)16-31(26)19-34-14-15-35(4,5)6/h7-8,11,16,20,23H,1,9-10,12-15,17-19H2,2-6H3,(H,28,29)/t23-/m0/s1
• InChIKey: QQQAKIOYWDODEC-QHCPKHFHSA-N
• XLogP: 5.08
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 177243222) is 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](Nc2ccnc3c2c(C2CCOCC2)cn3COCC[Si](C)(C)C)C(C)(C)C1.

What is the InChIKey of 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is QQQAKIOYWDODEC-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H42N4O3Si/c1-7-24(32)30-17-23(27(2,3)18-30)29-22-8-11-28-26-25(22)21(20-9-12-33-13-10-20)16-31(26)19-34-14-15-35(4,5)6/h7-8,11,16,20,23H,1,9-10,12-15,17-19H2,2-6H3,(H,28,29)/t23-/m0/s1.

What are the key properties of 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 498.74 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-3,3-dimethyl-4-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177243222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).