ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate

C23H21F3N2O2S — CID 73052601

IUPACethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)CSCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O2S/c1-3-30-22(29)16(2)14-31-15-19-20(28-12-5-4-9-21(28)27-19)11-10-17-7-6-8-18(13-17)23(24,25)26/h4-9,12-13,16H,3,14-15H2,1-2H3/t16-/m0/s1
InChIKeyGFGDCVIUHYMKDG-INIZCTEOSA-N
MW446.49 g/mol
LogP5.19
Rot. Bonds6

About ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate

ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate (PubChem CID 73052601) has the molecular formula C23H21F3N2O2S and a molecular weight of 446.49 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
PubChem CID73052601
Molecular FormulaC23H21F3N2O2S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Nameethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)CSCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N2O2S/c1-3-30-22(29)16(2)14-31-15-19-20(28-12-5-4-9-21(28)27-19)11-10-17-7-6-8-18(13-17)23(24,25)26/h4-9,12-13,16H,3,14-15H2,1-2H3/t16-/m0/s1
InChIKeyGFGDCVIUHYMKDG-INIZCTEOSA-N
XLogP5.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]acetate
CID 73052291
ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
CID 140729297
methyl 2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]benzoate
CID 73051808
3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxymethyl]benzoic acid
CID 122526199
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]-4,5-dihydro-1,3-thiazole
CID 118195066
2-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methyl]isoindole-1,3-dione
CID 118195079
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
ethyl 2-[[3-[2-[3-(2-oxopropyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 160948672
N-ethoxy-2-[[3-[2-(4-fluorophenyl)ethynyl]imidazo[1,2-a]pyridin-2-yl]methoxy]acetamide
CID 73051970
sodium 2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 73052926
2-[[3-(2-phenylethynyl)imidazo[1,2-a]pyridin-2-yl]methoxy]acetate
CID 140678681
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate (CID 73052601) is ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate is CCOC(=O)[C@@H](C)CSCc1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate?
The InChIKey is GFGDCVIUHYMKDG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21F3N2O2S/c1-3-30-22(29)16(2)14-31-15-19-20(28-12-5-4-9-21(28)27-19)11-10-17-7-6-8-18(13-17)23(24,25)26/h4-9,12-13,16H,3,14-15H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate?
ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate has a molecular weight of 446.49 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-methyl-3-[[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 73052601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).