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

C35H48FN5O4Si — CID 58485882

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

tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 58485882) has the molecular formula C35H48FN5O4Si and a molecular weight of 649.88 g/mol. Its IUPAC name is tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 58485882
• Molecular Formula: C35H48FN5O4Si
• Molecular Weight: 649.88 g/mol
• Exact Mass: 649.35
• IUPAC Name: tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate
• SMILES: CCOc1ccc(N(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)cn1
• InChI: InChI=1S/C35H48FN5O4Si/c1-12-44-30-16-13-25(19-37-30)41(34(43)45-35(9,10)11)29-15-14-26(32(36)39-29)31(42)28-20-40(33-27(28)17-24(8)18-38-33)46(21(2)3,22(4)5)23(6)7/h13-23,31,42H,12H2,1-11H3
• InChIKey: ZLOXWSZAKAIUNO-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.88
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate (CID 58485882) is tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is CCOc1ccc(N(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)cn1.

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

The InChIKey is ZLOXWSZAKAIUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN5O4Si/c1-12-44-30-16-13-25(19-37-30)41(34(43)45-35(9,10)11)29-15-14-26(32(36)39-29)31(42)28-20-40(33-27(28)17-24(8)18-38-33)46(21(2)3,22(4)5)23(6)7/h13-23,31,42H,12H2,1-11H3.

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

tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 649.88 g/mol, XLogP of 8.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(6-ethoxy-3-pyridinyl)-N-[6-fluoro-5-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 58485882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).