N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide

C22H24ClF4N3O2Si — CID 59305018

About N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide

N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 59305018) has the molecular formula C22H24ClF4N3O2Si and a molecular weight of 501.98 g/mol. Its IUPAC name is N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
• PubChem CID: 59305018
• Molecular Formula: C22H24ClF4N3O2Si
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.13
• IUPAC Name: N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
• SMILES: C[Si](C)(C)CCOCn1cc(Cl)c2c(Cc3ccc(NC(=O)C(F)(F)F)cc3F)ccnc21
• InChI: InChI=1S/C22H24ClF4N3O2Si/c1-33(2,3)9-8-32-13-30-12-17(23)19-15(6-7-28-20(19)30)10-14-4-5-16(11-18(14)24)29-21(31)22(25,26)27/h4-7,11-12H,8-10,13H2,1-3H3,(H,29,31)
• InChIKey: YUMCALAAAOLUBK-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide (CID 59305018) is N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide is C[Si](C)(C)CCOCn1cc(Cl)c2c(Cc3ccc(NC(=O)C(F)(F)F)cc3F)ccnc21.

What is the InChIKey of N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide?

The InChIKey is YUMCALAAAOLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF4N3O2Si/c1-33(2,3)9-8-32-13-30-12-17(23)19-15(6-7-28-20(19)30)10-14-4-5-16(11-18(14)24)29-21(31)22(25,26)27/h4-7,11-12H,8-10,13H2,1-3H3,(H,29,31).

What are the key properties of N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide?

N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 501.98 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]methyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59305018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).