2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

C28H33ClFN5O3Si — CID 67279772

IUPAC2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cc(-c2cnc3c(c(-c4ccccc4F)cn3COCC[Si](C)(C)C)c2Cl)cnc1N
InChIInChI=1S/C28H33ClFN5O3Si/c1-34(2)28(37)25(36)19-12-17(13-32-26(19)31)20-14-33-27-23(24(20)29)21(18-8-6-7-9-22(18)30)15-35(27)16-38-10-11-39(3,4)5/h6-9,12-15,25,36H,10-11,16H2,1-5H3,(H2,31,32)
InChIKeyQUAYGRBPXJGLOY-UHFFFAOYSA-N
MW570.14 g/mol
LogP5.57
Rot. Bonds9

About 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide

2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (PubChem CID 67279772) has the molecular formula C28H33ClFN5O3Si and a molecular weight of 570.14 g/mol. Its IUPAC name is 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
PubChem CID67279772
Molecular FormulaC28H33ClFN5O3Si
Molecular Weight570.14 g/mol
Exact Mass569.20
IUPAC Name2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cc(-c2cnc3c(c(-c4ccccc4F)cn3COCC[Si](C)(C)C)c2Cl)cnc1N
InChIInChI=1S/C28H33ClFN5O3Si/c1-34(2)28(37)25(36)19-12-17(13-32-26(19)31)20-14-33-27-23(24(20)29)21(18-8-6-7-9-22(18)30)15-35(27)16-38-10-11-39(3,4)5/h6-9,12-15,25,36H,10-11,16H2,1-5H3,(H2,31,32)
InChIKeyQUAYGRBPXJGLOY-UHFFFAOYSA-N
XLogP5.57
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.14
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The IUPAC name of 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide (CID 67279772) is 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is CN(C)C(=O)C(O)c1cc(-c2cnc3c(c(-c4ccccc4F)cn3COCC[Si](C)(C)C)c2Cl)cnc1N.
What is the InChIKey of 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
The InChIKey is QUAYGRBPXJGLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3Si/c1-34(2)28(37)25(36)19-12-17(13-32-26(19)31)20-14-33-27-23(24(20)29)21(18-8-6-7-9-22(18)30)15-35(27)16-38-10-11-39(3,4)5/h6-9,12-15,25,36H,10-11,16H2,1-5H3,(H2,31,32).
What are the key properties of 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide?
2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide has a molecular weight of 570.14 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[4-chloro-3-(2-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide is sourced from PubChem (CID 67279772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).