3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C24H31F3N6O2Si — CID 59333327

IUPAC3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESCc1cnn(COCC[Si](C)(C)C)c1-c1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C24H31F3N6O2Si/c1-16-13-30-32(15-35-10-11-36(2,3)4)21(16)20-14-29-23-22(28-8-5-9-34)31-18-12-17(24(25,26)27)6-7-19(18)33(20)23/h6-7,12-14,34H,5,8-11,15H2,1-4H3,(H,28,31)
InChIKeyNFHXSJCHUXEYNI-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.18
Rot. Bonds10

About 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 59333327) has the molecular formula C24H31F3N6O2Si and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID59333327
Molecular FormulaC24H31F3N6O2Si
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Name3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESCc1cnn(COCC[Si](C)(C)C)c1-c1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C24H31F3N6O2Si/c1-16-13-30-32(15-35-10-11-36(2,3)4)21(16)20-14-29-23-22(28-8-5-9-34)31-18-12-17(24(25,26)27)6-7-19(18)33(20)23/h6-7,12-14,34H,5,8-11,15H2,1-4H3,(H,28,31)
InChIKeyNFHXSJCHUXEYNI-UHFFFAOYSA-N
XLogP5.18
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.18
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 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 59333327) is 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is Cc1cnn(COCC[Si](C)(C)C)c1-c1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is NFHXSJCHUXEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2Si/c1-16-13-30-32(15-35-10-11-36(2,3)4)21(16)20-14-29-23-22(28-8-5-9-34)31-18-12-17(24(25,26)27)6-7-19(18)33(20)23/h6-7,12-14,34H,5,8-11,15H2,1-4H3,(H,28,31).
What are the key properties of 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 520.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 59333327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).