2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline

C20H22F5N3O2Si — CID 142494638

IUPAC2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3cc(F)c(N)cc3F)ccnc21
InChIInChI=1S/C20H22F5N3O2Si/c1-31(2,3)7-6-29-11-28-10-12(20(23,24)25)18-16(4-5-27-19(18)28)30-17-9-13(21)15(26)8-14(17)22/h4-5,8-10H,6-7,11,26H2,1-3H3
InChIKeyHCDXTHQVDZXQTP-UHFFFAOYSA-N
MW459.49 g/mol
LogP6.02
Rot. Bonds7

About 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline

2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (PubChem CID 142494638) has the molecular formula C20H22F5N3O2Si and a molecular weight of 459.49 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
PubChem CID142494638
Molecular FormulaC20H22F5N3O2Si
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
SMILESC[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3cc(F)c(N)cc3F)ccnc21
InChIInChI=1S/C20H22F5N3O2Si/c1-31(2,3)7-6-29-11-28-10-12(20(23,24)25)18-16(4-5-27-19(18)28)30-17-9-13(21)15(26)8-14(17)22/h4-5,8-10H,6-7,11,26H2,1-3H3
InChIKeyHCDXTHQVDZXQTP-UHFFFAOYSA-N
XLogP6.02
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (CID 142494638) is 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3cc(F)c(N)cc3F)ccnc21.
What is the InChIKey of 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The InChIKey is HCDXTHQVDZXQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O2Si/c1-31(2,3)7-6-29-11-28-10-12(20(23,24)25)18-16(4-5-27-19(18)28)30-17-9-13(21)15(26)8-14(17)22/h4-5,8-10H,6-7,11,26H2,1-3H3.
What are the key properties of 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline has a molecular weight of 459.49 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 142494638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).