N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide

C30H33F2N5O3SSi — CID 163228526

About N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide (PubChem CID 163228526) has the molecular formula C30H33F2N5O3SSi and a molecular weight of 609.78 g/mol. Its IUPAC name is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide
• PubChem CID: 163228526
• Molecular Formula: C30H33F2N5O3SSi
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide
• SMILES: CSc1nc(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)c(-c2ccnc(NC(C)=O)c2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C30H33F2N5O3SSi/c1-19(38)34-26-16-21(9-10-33-26)28-27(36-30(41-2)37(28)18-40-11-12-42(3,4)5)20-7-6-8-25(15-20)35-29(39)22-13-23(31)17-24(32)14-22/h6-10,13-17H,11-12,18H2,1-5H3,(H,35,39)(H,33,34,38)
• InChIKey: IQJHPSPCNUEPHO-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide?

The IUPAC name of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide (CID 163228526) is N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide.

What is the SMILES notation for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide?

The canonical SMILES for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide is CSc1nc(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)c(-c2ccnc(NC(C)=O)c2)n1COCC[Si](C)(C)C.

What is the InChIKey of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide?

The InChIKey is IQJHPSPCNUEPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O3SSi/c1-19(38)34-26-16-21(9-10-33-26)28-27(36-30(41-2)37(28)18-40-11-12-42(3,4)5)20-7-6-8-25(15-20)35-29(39)22-13-23(31)17-24(32)14-22/h6-10,13-17H,11-12,18H2,1-5H3,(H,35,39)(H,33,34,38).

What are the key properties of N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide?

N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide has a molecular weight of 609.78 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(2-acetamido-4-pyridinyl)-2-methylsulfanyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]-3,5-difluorobenzamide is sourced from PubChem (CID 163228526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).