tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate

C28H39N5O4Si — CID 163251656

About tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 163251656) has the molecular formula C28H39N5O4Si and a molecular weight of 537.74 g/mol. Its IUPAC name is tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate
• PubChem CID: 163251656
• Molecular Formula: C28H39N5O4Si
• Molecular Weight: 537.74 g/mol
• Exact Mass: 537.28
• IUPAC Name: tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1ncccc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)C3CC3)ccc12
• InChI: InChI=1S/C28H39N5O4Si/c1-28(2,3)37-27(35)32(4)24-20(9-8-14-29-24)22-17-33(18-36-15-16-38(5,6)7)25-21(22)12-13-23(30-25)31-26(34)19-10-11-19/h8-9,12-14,17,19H,10-11,15-16,18H2,1-7H3,(H,30,31,34)
• InChIKey: LFUJFHXPOBDFED-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.74
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate (CID 163251656) is tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ncccc1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)C3CC3)ccc12.

What is the InChIKey of tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate?

The InChIKey is LFUJFHXPOBDFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4Si/c1-28(2,3)37-27(35)32(4)24-20(9-8-14-29-24)22-17-33(18-36-15-16-38(5,6)7)25-21(22)12-13-23(30-25)31-26(34)19-10-11-19/h8-9,12-14,17,19H,10-11,15-16,18H2,1-7H3,(H,30,31,34).

What are the key properties of tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate?

tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 537.74 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-(cyclopropanecarbonylamino)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 163251656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).