5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide

C26H23ClN4O3Si — CID 142175187

About 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide

5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide (PubChem CID 142175187) has the molecular formula C26H23ClN4O3Si and a molecular weight of 503.03 g/mol. Its IUPAC name is 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide
• PubChem CID: 142175187
• Molecular Formula: C26H23ClN4O3Si
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.12
• IUPAC Name: 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(C#C[Si](C)(C)C)cn2)c1NC(=O)c1ccc(C#N)cc1
• InChI: InChI=1S/C26H23ClN4O3Si/c1-34-22-14-20(27)13-21(24(22)31-25(32)19-8-5-17(15-28)6-9-19)26(33)30-23-10-7-18(16-29-23)11-12-35(2,3)4/h5-10,13-14,16H,1-4H3,(H,31,32)(H,29,30,33)
• InChIKey: AAFYNKODWKOPGR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide?

The IUPAC name of 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide (CID 142175187) is 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide?

The canonical SMILES for 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide is COc1cc(Cl)cc(C(=O)Nc2ccc(C#C[Si](C)(C)C)cn2)c1NC(=O)c1ccc(C#N)cc1.

What is the InChIKey of 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide?

The InChIKey is AAFYNKODWKOPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3Si/c1-34-22-14-20(27)13-21(24(22)31-25(32)19-8-5-17(15-28)6-9-19)26(33)30-23-10-7-18(16-29-23)11-12-35(2,3)4/h5-10,13-14,16H,1-4H3,(H,31,32)(H,29,30,33).

What are the key properties of 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide?

5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide has a molecular weight of 503.03 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 142175187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).