3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile

C22H26F2N4O2Si — CID 142518647

IUPAC3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1cc(CCC#N)c2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C22H26F2N4O2Si/c1-31(2,3)10-9-29-14-28-13-15(5-4-7-25)20-19(6-8-27-22(20)28)30-21-17(23)11-16(26)12-18(21)24/h6,8,11-13H,4-5,9-10,14,26H2,1-3H3
InChIKeyRTQRQFWMJJQJHA-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.46
Rot. Bonds9

About 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile

3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile (PubChem CID 142518647) has the molecular formula C22H26F2N4O2Si and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
PubChem CID142518647
Molecular FormulaC22H26F2N4O2Si
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile
SMILESC[Si](C)(C)CCOCn1cc(CCC#N)c2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C22H26F2N4O2Si/c1-31(2,3)10-9-29-14-28-13-15(5-4-7-25)20-19(6-8-27-22(20)28)30-21-17(23)11-16(26)12-18(21)24/h6,8,11-13H,4-5,9-10,14,26H2,1-3H3
InChIKeyRTQRQFWMJJQJHA-UHFFFAOYSA-N
XLogP5.46
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluoroaniline
CID 142494847
2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile
CID 142518592
2-[[4-(2,6-difluoro-4-iodophenoxy)-3-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 146992251
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
CID 142518616
phenyl 2-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]acetate
CID 167614825
4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-2,5-difluoroaniline
CID 168833190
5-[4-(2,6-difluoro-4-nitrophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-methoxybenzonitrile
CID 142518646
2-[[3-bromo-4-(3-fluoro-4-methylphenoxy)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 174084948
3,5-difluoro-4-[3-iodo-1-(iodomethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyaniline
CID 137435319
1-[4-[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-4-(3-methyloxetan-3-yl)butan-2-one
CID 167536875
1-[4-[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-5,6-dihydroxyhexane-2-thione
CID 167651364
phenyl N-[3,5-difluoro-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]carbamate
CID 142494673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile?
The IUPAC name of 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile (CID 142518647) is 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile is C[Si](C)(C)CCOCn1cc(CCC#N)c2c(Oc3c(F)cc(N)cc3F)ccnc21.
What is the InChIKey of 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile?
The InChIKey is RTQRQFWMJJQJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2Si/c1-31(2,3)10-9-29-14-28-13-15(5-4-7-25)20-19(6-8-27-22(20)28)30-21-17(23)11-16(26)12-18(21)24/h6,8,11-13H,4-5,9-10,14,26H2,1-3H3.
What are the key properties of 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile?
3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile has a molecular weight of 444.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]propanenitrile is sourced from PubChem (CID 142518647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).