trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

C21H25F3N8O3SSi — CID 159986645

About trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane

trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (PubChem CID 159986645) has the molecular formula C21H25F3N8O3SSi and a molecular weight of 554.63 g/mol. Its IUPAC name is trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• PubChem CID: 159986645
• Molecular Formula: C21H25F3N8O3SSi
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.15
• IUPAC Name: trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane
• SMILES: Cn1nnnc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C21H25F3N8O3SSi/c1-31-19(28-29-30-31)16-7-6-13-14(11-32(18(13)26-16)12-35-8-9-37(3,4)5)17-15(21(22,23)24)10-25-20(27-17)36(2,33)34/h6-7,10-11H,8-9,12H2,1-5H3
• InChIKey: OGKNBWWWHSCUDL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 130.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The IUPAC name of trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane (CID 159986645) is trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The canonical SMILES for trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is Cn1nnnc1-c1ccc2c(-c3nc(S(C)(=O)=O)ncc3C(F)(F)F)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

The InChIKey is OGKNBWWWHSCUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N8O3SSi/c1-31-19(28-29-30-31)16-7-6-13-14(11-32(18(13)26-16)12-35-8-9-37(3,4)5)17-15(21(22,23)24)10-25-20(27-17)36(2,33)34/h6-7,10-11H,8-9,12H2,1-5H3.

What are the key properties of trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane?

trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane has a molecular weight of 554.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[3-[2-methylsulfonyl-5-(trifluoromethyl)pyrimidin-4-yl]-6-(1-methyltetrazol-5-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 159986645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).