tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C36H49FN4O4Si — CID 58258936

About tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 58258936) has the molecular formula C36H49FN4O4Si and a molecular weight of 648.90 g/mol. Its IUPAC name is tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
• PubChem CID: 58258936
• Molecular Formula: C36H49FN4O4Si
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.35
• IUPAC Name: tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
• SMILES: COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn([Si](C(C)C)(C(C)C)C(C)C)c4ncc(C)cc34)c(F)n2)cc1
• InChI: InChI=1S/C36H49FN4O4Si/c1-22(2)46(23(3)4,24(5)6)41-21-30(29-18-25(7)19-38-34(29)41)32(42)28-16-17-31(39-33(28)37)40(35(43)45-36(8,9)10)20-26-12-14-27(44-11)15-13-26/h12-19,21-24,32,42H,20H2,1-11H3
• InChIKey: ITZKCKHXFIDSIJ-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.90
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 58258936) is tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(C(O)c3cn([Si](C(C)C)(C(C)C)C(C)C)c4ncc(C)cc34)c(F)n2)cc1.

What is the InChIKey of tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

The InChIKey is ITZKCKHXFIDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49FN4O4Si/c1-22(2)46(23(3)4,24(5)6)41-21-30(29-18-25(7)19-38-34(29)41)32(42)28-16-17-31(39-33(28)37)40(35(43)45-36(8,9)10)20-26-12-14-27(44-11)15-13-26/h12-19,21-24,32,42H,20H2,1-11H3.

What are the key properties of tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?

tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 648.90 g/mol, XLogP of 8.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 58258936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).