tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

C33H43F2N5O5Si — CID 159315194

About tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 159315194) has the molecular formula C33H43F2N5O5Si and a molecular weight of 655.82 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 159315194
• Molecular Formula: C33H43F2N5O5Si
• Molecular Weight: 655.82 g/mol
• Exact Mass: 655.30
• IUPAC Name: tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: COc1cc(OC)c(F)c(Cc2cn(COCC[Si](C)(C)C)c3ncc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc23)c1F
• InChI: InChI=1S/C33H43F2N5O5Si/c1-33(2,3)45-32(41)38-18-24(19-38)40-17-23(15-37-40)21-11-25-22(12-26-29(34)27(42-4)13-28(43-5)30(26)35)16-39(31(25)36-14-21)20-44-9-10-46(6,7)8/h11,13-17,24H,9-10,12,18-20H2,1-8H3
• InChIKey: VXANLOUGZIEZCU-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 92.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.82
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 159315194) is tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is COc1cc(OC)c(F)c(Cc2cn(COCC[Si](C)(C)C)c3ncc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc23)c1F.

What is the InChIKey of tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is VXANLOUGZIEZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N5O5Si/c1-33(2,3)45-32(41)38-18-24(19-38)40-17-23(15-37-40)21-11-25-22(12-26-29(34)27(42-4)13-28(43-5)30(26)35)16-39(31(25)36-14-21)20-44-9-10-46(6,7)8/h11,13-17,24H,9-10,12,18-20H2,1-8H3.

What are the key properties of tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 655.82 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 159315194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).