4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide

C26H37N3O4SSi2 — CID 86606905

About 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide

4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide (PubChem CID 86606905) has the molecular formula C26H37N3O4SSi2 and a molecular weight of 543.84 g/mol. Its IUPAC name is 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide
• PubChem CID: 86606905
• Molecular Formula: C26H37N3O4SSi2
• Molecular Weight: 543.84 g/mol
• Exact Mass: 543.20
• IUPAC Name: 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide
• SMILES: CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C(=CC#C[Si](C)(C)C)[Si](C)(C)C
• InChI: InChI=1S/C26H37N3O4SSi2/c1-9-33-26-24(23(36(6,7)8)11-10-16-35(3,4)5)21(27)17-22(29-26)25(30)28-18-19-12-14-20(15-13-19)34(2,31)32/h11-15,17H,9,18H2,1-8H3,(H2,27,29)(H,28,30)
• InChIKey: YVUSJSKGVRXYIR-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.84
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide?

The IUPAC name of 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide (CID 86606905) is 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide is CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C(=CC#C[Si](C)(C)C)[Si](C)(C)C.

What is the InChIKey of 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide?

The InChIKey is YVUSJSKGVRXYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4SSi2/c1-9-33-26-24(23(36(6,7)8)11-10-16-35(3,4)5)21(27)17-22(29-26)25(30)28-18-19-12-14-20(15-13-19)34(2,31)32/h11-15,17H,9,18H2,1-8H3,(H2,27,29)(H,28,30).

What are the key properties of 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide?

4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide has a molecular weight of 543.84 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[1,4-bis(trimethylsilyl)but-1-en-3-ynyl]-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 86606905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).