N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide

C21H21BrF5N3O3Si — CID 59741005

IUPACN-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(NC(=O)C(F)(F)F)cc3F)ccnc21
InChIInChI=1S/C21H21BrF5N3O3Si/c1-34(2,3)7-6-32-11-30-10-13(22)17-16(4-5-28-19(17)30)33-18-14(23)8-12(9-15(18)24)29-20(31)21(25,26)27/h4-5,8-10H,6-7,11H2,1-3H3,(H,29,31)
InChIKeyPYAUHPCTCUQSAE-UHFFFAOYSA-N
MW566.40 g/mol
LogP6.68
Rot. Bonds8

About N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide

N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide (PubChem CID 59741005) has the molecular formula C21H21BrF5N3O3Si and a molecular weight of 566.40 g/mol. Its IUPAC name is N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide
PubChem CID59741005
Molecular FormulaC21H21BrF5N3O3Si
Molecular Weight566.40 g/mol
Exact Mass565.05
IUPAC NameN-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide
SMILESC[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(NC(=O)C(F)(F)F)cc3F)ccnc21
InChIInChI=1S/C21H21BrF5N3O3Si/c1-34(2,3)7-6-32-11-30-10-13(22)17-16(4-5-28-19(17)30)33-18-14(23)8-12(9-15(18)24)29-20(31)21(25,26)27/h4-5,8-10H,6-7,11H2,1-3H3,(H,29,31)
InChIKeyPYAUHPCTCUQSAE-UHFFFAOYSA-N
XLogP6.68
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide (CID 59741005) is N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide is C[Si](C)(C)CCOCn1cc(Br)c2c(Oc3c(F)cc(NC(=O)C(F)(F)F)cc3F)ccnc21.
What is the InChIKey of N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide?
The InChIKey is PYAUHPCTCUQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF5N3O3Si/c1-34(2,3)7-6-32-11-30-10-13(22)17-16(4-5-28-19(17)30)33-18-14(23)8-12(9-15(18)24)29-20(31)21(25,26)27/h4-5,8-10H,6-7,11H2,1-3H3,(H,29,31).
What are the key properties of N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide?
N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide has a molecular weight of 566.40 g/mol, XLogP of 6.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59741005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).