N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C25H27F4N7O2Si — CID 140891214

IUPACN-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1nccc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)c1F
InChIInChI=1S/C25H27F4N7O2Si/c1-15(37)31-23-20(26)17(8-10-30-23)33-21-16-9-11-36(14-38-12-13-39(2,3)4)24(16)35-22(34-21)18-6-5-7-19(32-18)25(27,28)29/h5-11H,12-14H2,1-4H3,(H2,30,31,33,34,35,37)
InChIKeyLEOOWSOXHKXZEP-UHFFFAOYSA-N
MW561.62 g/mol
LogP6.06
Rot. Bonds9

About N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 140891214) has the molecular formula C25H27F4N7O2Si and a molecular weight of 561.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID140891214
Molecular FormulaC25H27F4N7O2Si
Molecular Weight561.62 g/mol
Exact Mass561.19
IUPAC NameN-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1nccc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)c1F
InChIInChI=1S/C25H27F4N7O2Si/c1-15(37)31-23-20(26)17(8-10-30-23)33-21-16-9-11-36(14-38-12-13-39(2,3)4)24(16)35-22(34-21)18-6-5-7-19(32-18)25(27,28)29/h5-11H,12-14H2,1-4H3,(H2,30,31,33,34,35,37)
InChIKeyLEOOWSOXHKXZEP-UHFFFAOYSA-N
XLogP6.06
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 140891214) is N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1nccc(Nc2nc(-c3cccc(C(F)(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)c1F.
What is the InChIKey of N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is LEOOWSOXHKXZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N7O2Si/c1-15(37)31-23-20(26)17(8-10-30-23)33-21-16-9-11-36(14-38-12-13-39(2,3)4)24(16)35-22(34-21)18-6-5-7-19(32-18)25(27,28)29/h5-11H,12-14H2,1-4H3,(H2,30,31,33,34,35,37).
What are the key properties of N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 561.62 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 140891214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).