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

C27H28F2N4O3Si — CID 142518592

IUPAC2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(OCC#N)cc2)c2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C27H28F2N4O3Si/c1-37(2,3)13-12-34-17-33-16-21(18-4-6-20(7-5-18)35-11-9-30)25-24(8-10-32-27(25)33)36-26-22(28)14-19(31)15-23(26)29/h4-8,10,14-16H,11-13,17,31H2,1-3H3
InChIKeyKXABQSITZPJVLN-UHFFFAOYSA-N
MW522.63 g/mol
LogP6.57
Rot. Bonds10

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

2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile (PubChem CID 142518592) has the molecular formula C27H28F2N4O3Si and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile
PubChem CID142518592
Molecular FormulaC27H28F2N4O3Si
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile
SMILESC[Si](C)(C)CCOCn1cc(-c2ccc(OCC#N)cc2)c2c(Oc3c(F)cc(N)cc3F)ccnc21
InChIInChI=1S/C27H28F2N4O3Si/c1-37(2,3)13-12-34-17-33-16-21(18-4-6-20(7-5-18)35-11-9-30)25-24(8-10-32-27(25)33)36-26-22(28)14-19(31)15-23(26)29/h4-8,10,14-16H,11-13,17,31H2,1-3H3
InChIKeyKXABQSITZPJVLN-UHFFFAOYSA-N
XLogP6.57
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile (CID 142518592) is 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile is C[Si](C)(C)CCOCn1cc(-c2ccc(OCC#N)cc2)c2c(Oc3c(F)cc(N)cc3F)ccnc21.
What is the InChIKey of 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile?
The InChIKey is KXABQSITZPJVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3Si/c1-37(2,3)13-12-34-17-33-16-21(18-4-6-20(7-5-18)35-11-9-30)25-24(8-10-32-27(25)33)36-26-22(28)14-19(31)15-23(26)29/h4-8,10,14-16H,11-13,17,31H2,1-3H3.
What are the key properties of 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile?
2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile has a molecular weight of 522.63 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-2,6-difluorophenoxy)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]phenoxy]acetonitrile is sourced from PubChem (CID 142518592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).