5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid

C41H48F3N11O3S2Si — CID 159641157

IUPAC5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2n1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3COCC[Si](C)(C)C)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N6OSSi.C17H17N5S.C2HF3O2/c1-16-13-17(2)28-22(23-16)25-20(26-28)8-9-21-24-18(19-7-6-11-30-19)14-27(21)15-29-10-12-31(3,4)5;1-11-10-12(2)22-17(18-11)20-16(21-22)8-6-13-5-7-14(19-13)15-4-3-9-23-15;3-2(4,5)1(6)7/h6-7,11,13-14H,8-10,12,15H2,1-5H3;3-4,7,9-10H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyVBWASEODWLUGEV-UHFFFAOYSA-N
MW892.12 g/mol
LogP9.02
Rot. Bonds13

About 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid

5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid (PubChem CID 159641157) has the molecular formula C41H48F3N11O3S2Si and a molecular weight of 892.12 g/mol. Its IUPAC name is 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
PubChem CID159641157
Molecular FormulaC41H48F3N11O3S2Si
Molecular Weight892.12 g/mol
Exact Mass891.31
IUPAC Name5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2n1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3COCC[Si](C)(C)C)nc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30N6OSSi.C17H17N5S.C2HF3O2/c1-16-13-17(2)28-22(23-16)25-20(26-28)8-9-21-24-18(19-7-6-11-30-19)14-27(21)15-29-10-12-31(3,4)5;1-11-10-12(2)22-17(18-11)20-16(21-22)8-6-13-5-7-14(19-13)15-4-3-9-23-15;3-2(4,5)1(6)7/h6-7,11,13-14H,8-10,12,15H2,1-5H3;3-4,7,9-10H,5-6,8H2,1-2H3;(H,6,7)
InChIKeyVBWASEODWLUGEV-UHFFFAOYSA-N
XLogP9.02
TPSA162.87 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.12
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine;2,2,2-trifluoroacetic acid
CID 159629834
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid
CID 160565864
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine;2-[2-[1-(2-fluoroethyl)-4-thiophen-2-ylimidazol-2-yl]ethyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
CID 161051740
6-(2-Methylpyrazol-3-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155826622
8-methyl-3-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155829459
2-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155837409
5-(1-Methylpyrazol-4-yl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[4,5-b]pyrazine;2,2,2-trifluoroacetic acid
CID 155840361
1'-[(1-Methylpyrazol-4-yl)methyl]-3-thiophen-2-ylspiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 155843466
7-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155846115
7-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155859394
7-[(1-methylpyrazol-4-yl)methyl]-3-thiophen-2-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155864244
3-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 171673223

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid (CID 159641157) is 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid is Cc1cc(C)n2nc(CCC3=NC(c4cccs4)=CC3)nc2n1.Cc1cc(C)n2nc(CCc3nc(-c4cccs4)cn3COCC[Si](C)(C)C)nc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid?
The InChIKey is VBWASEODWLUGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OSSi.C17H17N5S.C2HF3O2/c1-16-13-17(2)28-22(23-16)25-20(26-28)8-9-21-24-18(19-7-6-11-30-19)14-27(21)15-29-10-12-31(3,4)5;1-11-10-12(2)22-17(18-11)20-16(21-22)8-6-13-5-7-14(19-13)15-4-3-9-23-15;3-2(4,5)1(6)7/h6-7,11,13-14H,8-10,12,15H2,1-5H3;3-4,7,9-10H,5-6,8H2,1-2H3;(H,6,7).
What are the key properties of 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid?
5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid has a molecular weight of 892.12 g/mol, XLogP of 9.02, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[2-(5-thiophen-2-yl-3H-pyrrol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine;2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]methoxy]ethyl-trimethylsilane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159641157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).