(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

C24H29F3N4O6SSi — CID 87178044

IUPAC(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)cnc1[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C24H29F3N4O6SSi/c1-39(2,3)10-9-36-15-31-21(14-29-22(31)20-5-4-8-30(20)23(32)33)17-11-16-6-7-18(12-19(16)28-13-17)37-38(34,35)24(25,26)27/h6-7,11-14,20H,4-5,8-10,15H2,1-3H3,(H,32,33)/t20-/m0/s1
InChIKeyKLHXOBDIIAFACA-FQEVSTJZSA-N
MW586.67 g/mol
LogP5.45
Rot. Bonds9

About (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 87178044) has the molecular formula C24H29F3N4O6SSi and a molecular weight of 586.67 g/mol. Its IUPAC name is (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID87178044
Molecular FormulaC24H29F3N4O6SSi
Molecular Weight586.67 g/mol
Exact Mass586.15
IUPAC Name(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCn1c(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)cnc1[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C24H29F3N4O6SSi/c1-39(2,3)10-9-36-15-31-21(14-29-22(31)20-5-4-8-30(20)23(32)33)17-11-16-6-7-18(12-19(16)28-13-17)37-38(34,35)24(25,26)27/h6-7,11-14,20H,4-5,8-10,15H2,1-3H3,(H,32,33)/t20-/m0/s1
InChIKeyKLHXOBDIIAFACA-FQEVSTJZSA-N
XLogP5.45
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 87178044) is (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is C[Si](C)(C)CCOCn1c(-c2cnc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2)cnc1[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is KLHXOBDIIAFACA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O6SSi/c1-39(2,3)10-9-36-15-31-21(14-29-22(31)20-5-4-8-30(20)23(32)33)17-11-16-6-7-18(12-19(16)28-13-17)37-38(34,35)24(25,26)27/h6-7,11-14,20H,4-5,8-10,15H2,1-3H3,(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
(2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 586.67 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87178044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).