ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate

C22H20F3N3O2 — CID 140729297

IUPACethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
SMILESCCOC(=O)CNC(C)c1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O2/c1-3-30-20(29)14-26-15(2)21-18(28-12-5-4-9-19(28)27-21)11-10-16-7-6-8-17(13-16)22(23,24)25/h4-9,12-13,15,26H,3,14H2,1-2H3
InChIKeyWVVVIDNTWRRVLA-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.97
Rot. Bonds5

About ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate

ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate (PubChem CID 140729297) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
PubChem CID140729297
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nameethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate
SMILESCCOC(=O)CNC(C)c1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O2/c1-3-30-20(29)14-26-15(2)21-18(28-12-5-4-9-19(28)27-21)11-10-16-7-6-8-17(13-16)22(23,24)25/h4-9,12-13,15,26H,3,14H2,1-2H3
InChIKeyWVVVIDNTWRRVLA-UHFFFAOYSA-N
XLogP3.97
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate?
The IUPAC name of ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate (CID 140729297) is ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate?
The canonical SMILES for ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate is CCOC(=O)CNC(C)c1nc2ccccn2c1C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate?
The InChIKey is WVVVIDNTWRRVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-3-30-20(29)14-26-15(2)21-18(28-12-5-4-9-19(28)27-21)11-10-16-7-6-8-17(13-16)22(23,24)25/h4-9,12-13,15,26H,3,14H2,1-2H3.
What are the key properties of ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate?
ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate has a molecular weight of 415.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridin-2-yl]ethylamino]acetate is sourced from PubChem (CID 140729297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).