tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate

C37H53FN4O6Si — CID 86666012

About tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 86666012) has the molecular formula C37H53FN4O6Si and a molecular weight of 696.94 g/mol. Its IUPAC name is tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate
• PubChem CID: 86666012
• Molecular Formula: C37H53FN4O6Si
• Molecular Weight: 696.94 g/mol
• Exact Mass: 696.37
• IUPAC Name: tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate
• SMILES: COc1cc(-c2ccnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F
• InChI: InChI=1S/C37H53FN4O6Si/c1-23-32(35(43)40-25-11-13-26(14-12-25)41-36(44)48-37(2,3)4)33-34(42(23)22-46-17-18-49(6,7)8)27(15-16-39-33)28-19-31(45-5)29(38)20-30(28)47-21-24-9-10-24/h15-16,19-20,24-26H,9-14,17-18,21-22H2,1-8H3,(H,40,43)(H,41,44)
• InChIKey: ICQYCQMCHJNHOC-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.94
LogP ≤ 5	7.83
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate (CID 86666012) is tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate is COc1cc(-c2ccnc3c(C(=O)NC4CCC(NC(=O)OC(C)(C)C)CC4)c(C)n(COCC[Si](C)(C)C)c23)c(OCC2CC2)cc1F.

What is the InChIKey of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

The InChIKey is ICQYCQMCHJNHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53FN4O6Si/c1-23-32(35(43)40-25-11-13-26(14-12-25)41-36(44)48-37(2,3)4)33-34(42(23)22-46-17-18-49(6,7)8)27(15-16-39-33)28-19-31(45-5)29(38)20-30(28)47-21-24-9-10-24/h15-16,19-20,24-26H,9-14,17-18,21-22H2,1-8H3,(H,40,43)(H,41,44).

What are the key properties of tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 696.94 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86666012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).