3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid

C19H25F3N4O4Si — CID 174060228

IUPAC3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCOc1nc(C2=CCN(C(=O)O)C2)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C19H25F3N4O4Si/c1-29-17-14-13(19(20,21)22)10-26(11-30-7-8-31(2,3)4)16(14)23-15(24-17)12-5-6-25(9-12)18(27)28/h5,10H,6-9,11H2,1-4H3,(H,27,28)
InChIKeySPMOCGNUTKWZJB-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.15
Rot. Bonds7

About 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid

3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 174060228) has the molecular formula C19H25F3N4O4Si and a molecular weight of 458.51 g/mol. Its IUPAC name is 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID174060228
Molecular FormulaC19H25F3N4O4Si
Molecular Weight458.51 g/mol
Exact Mass458.16
IUPAC Name3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid
SMILESCOc1nc(C2=CCN(C(=O)O)C2)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C
InChIInChI=1S/C19H25F3N4O4Si/c1-29-17-14-13(19(20,21)22)10-26(11-30-7-8-31(2,3)4)16(14)23-15(24-17)12-5-6-25(9-12)18(27)28/h5,10H,6-9,11H2,1-4H3,(H,27,28)
InChIKeySPMOCGNUTKWZJB-UHFFFAOYSA-N
XLogP4.15
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[(2-Chloro-5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 140943514
2-[[2-Chloro-4-methoxy-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 140943574
2-[[2-Chloro-4-(oxolan-3-yloxy)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 151810962
Tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 172558341
Tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 172558343
tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate
CID 172742099
(3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
CID 173887782
tert-butyl (3S)-3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 174056284
(3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
CID 175080170
tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate
CID 175776235
2-[[2-Chloro-4-(difluoromethoxy)-5-iodopyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 176299527
5-Iodo-4-methoxy-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 134849090

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid (CID 174060228) is 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid is COc1nc(C2=CCN(C(=O)O)C2)nc2c1c(C(F)(F)F)cn2COCC[Si](C)(C)C.
What is the InChIKey of 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is SPMOCGNUTKWZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O4Si/c1-29-17-14-13(19(20,21)22)10-26(11-30-7-8-31(2,3)4)16(14)23-15(24-17)12-5-6-25(9-12)18(27)28/h5,10H,6-9,11H2,1-4H3,(H,27,28).
What are the key properties of 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid?
3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 458.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174060228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).