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

C20H22F5N3O2Si — CID 142494854

IUPAC2,3-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(Oc3ccc(N)c(F)c3F)ccnc21
InChIInChI=1S/C20H22F5N3O2Si/c1-31(2,3)9-8-29-11-28-10-12(20(23,24)25)16-14(6-7-27-19(16)28)30-15-5-4-13(26)17(21)18(15)22/h4-7,10H,8-9,11,26H2,1-3H3
InChIKeyVBAIWOLTSMEICV-UHFFFAOYSA-N
MW459.49 g/mol
LogP6.02
Rot. Bonds7

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

2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (PubChem CID 142494854) has the molecular formula C20H22F5N3O2Si and a molecular weight of 459.49 g/mol. Its IUPAC name is 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.

Molecular Properties

Compound Name2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
PubChem CID142494854
Molecular FormulaC20H22F5N3O2Si
Molecular Weight459.49 g/mol
Exact Mass459.14
IUPAC Name2,3-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(Oc3ccc(N)c(F)c3F)ccnc21
InChIInChI=1S/C20H22F5N3O2Si/c1-31(2,3)9-8-29-11-28-10-12(20(23,24)25)16-14(6-7-27-19(16)28)30-15-5-4-13(26)17(21)18(15)22/h4-7,10H,8-9,11,26H2,1-3H3
InChIKeyVBAIWOLTSMEICV-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 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The IUPAC name of 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline (CID 142494854) is 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline.
What is the SMILES notation for 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The canonical SMILES for 2,3-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(Oc3ccc(N)c(F)c3F)ccnc21.
What is the InChIKey of 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
The InChIKey is VBAIWOLTSMEICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O2Si/c1-31(2,3)9-8-29-11-28-10-12(20(23,24)25)16-14(6-7-27-19(16)28)30-15-5-4-13(26)17(21)18(15)22/h4-7,10H,8-9,11,26H2,1-3H3.
What are the key properties of 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline?
2,3-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 2,3-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline is sourced from PubChem (CID 142494854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).