tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

C22H34ClN5O5Si — CID 164780496

About tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 164780496) has the molecular formula C22H34ClN5O5Si and a molecular weight of 512.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 164780496
• Molecular Formula: C22H34ClN5O5Si
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.20
• IUPAC Name: tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(Nc2c([N+](=O)[O-])cnc3c2cc(Cl)n3COCC[Si](C)(C)C)C1
• InChI: InChI=1S/C22H34ClN5O5Si/c1-22(2,3)33-21(29)26-15-9-14(10-15)25-19-16-11-18(23)27(13-32-7-8-34(4,5)6)20(16)24-12-17(19)28(30)31/h11-12,14-15H,7-10,13H2,1-6H3,(H,24,25)(H,26,29)
• InChIKey: MQWNUYZPTOBYBC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 120.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 164780496) is tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Nc2c([N+](=O)[O-])cnc3c2cc(Cl)n3COCC[Si](C)(C)C)C1.

What is the InChIKey of tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

The InChIKey is MQWNUYZPTOBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O5Si/c1-22(2,3)33-21(29)26-15-9-14(10-15)25-19-16-11-18(23)27(13-32-7-8-34(4,5)6)20(16)24-12-17(19)28(30)31/h11-12,14-15H,7-10,13H2,1-6H3,(H,24,25)(H,26,29).

What are the key properties of tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 512.08 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[2-chloro-5-nitro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 164780496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).