2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

C28H26F2N8O2SSi — CID 142401328

IUPAC2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccc(C#C[Si](C)(C)C)cc21
InChIInChI=1S/C28H26F2N8O2SSi/c1-37-26(34-35-36-37)38-23-17-19(15-16-42(2,3)4)13-14-22(23)32-27(38)41-18-20-9-8-12-24(31-20)33-25(39)28(29,30)40-21-10-6-5-7-11-21/h5-14,17H,18H2,1-4H3,(H,31,33,39)
InChIKeyVTIYWEHZTASILH-UHFFFAOYSA-N
MW604.72 g/mol
LogP5.08
Rot. Bonds8

About 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide

2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 142401328) has the molecular formula C28H26F2N8O2SSi and a molecular weight of 604.72 g/mol. Its IUPAC name is 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
PubChem CID142401328
Molecular FormulaC28H26F2N8O2SSi
Molecular Weight604.72 g/mol
Exact Mass604.16
IUPAC Name2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide
SMILESCn1nnnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccc(C#C[Si](C)(C)C)cc21
InChIInChI=1S/C28H26F2N8O2SSi/c1-37-26(34-35-36-37)38-23-17-19(15-16-42(2,3)4)13-14-22(23)32-27(38)41-18-20-9-8-12-24(31-20)33-25(39)28(29,30)40-21-10-6-5-7-11-21/h5-14,17H,18H2,1-4H3,(H,31,33,39)
InChIKeyVTIYWEHZTASILH-UHFFFAOYSA-N
XLogP5.08
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The IUPAC name of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide (CID 142401328) is 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide.
What is the SMILES notation for 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The canonical SMILES for 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is Cn1nnnc1-n1c(SCc2cccc(NC(=O)C(F)(F)Oc3ccccc3)n2)nc2ccc(C#C[Si](C)(C)C)cc21.
What is the InChIKey of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
The InChIKey is VTIYWEHZTASILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2SSi/c1-37-26(34-35-36-37)38-23-17-19(15-16-42(2,3)4)13-14-22(23)32-27(38)41-18-20-9-8-12-24(31-20)33-25(39)28(29,30)40-21-10-6-5-7-11-21/h5-14,17H,18H2,1-4H3,(H,31,33,39).
What are the key properties of 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide?
2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 604.72 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[6-[[1-(1-methyltetrazol-5-yl)-6-(2-trimethylsilylethynyl)benzimidazol-2-yl]sulfanylmethyl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 142401328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).