ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate

C36H29F3N4O8 — CID 158303914

IUPACethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nc2ccccn12.COC(=O)c1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O4.C18H16N2O4/c1-26-16(24)12-7-5-11(6-8-12)14-15(17(25)27-10-18(19,20)21)23-9-3-2-4-13(23)22-14;1-3-24-18(22)16-15(19-14-6-4-5-11-20(14)16)12-7-9-13(10-8-12)17(21)23-2/h2-9H,10H2,1H3;4-11H,3H2,1-2H3
InChIKeyGMVMMRDDDORKSW-UHFFFAOYSA-N
MW702.64 g/mol
LogP6.47
Rot. Bonds8

About ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate

ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 158303914) has the molecular formula C36H29F3N4O8 and a molecular weight of 702.64 g/mol. Its IUPAC name is ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
PubChem CID158303914
Molecular FormulaC36H29F3N4O8
Molecular Weight702.64 g/mol
Exact Mass702.19
IUPAC Nameethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nc2ccccn12.COC(=O)c1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C18H13F3N2O4.C18H16N2O4/c1-26-16(24)12-7-5-11(6-8-12)14-15(17(25)27-10-18(19,20)21)23-9-3-2-4-13(23)22-14;1-3-24-18(22)16-15(19-14-6-4-5-11-20(14)16)12-7-9-13(10-8-12)17(21)23-2/h2-9H,10H2,1H3;4-11H,3H2,1-2H3
InChIKeyGMVMMRDDDORKSW-UHFFFAOYSA-N
XLogP6.47
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473601
Ethyl 6-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473602
Ethyl 7-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473603
[2-(4-Methylphenyl)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 3529980
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
methyl 5-(4-(trifluoromethyl)phenyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-imidazole-4-carboxylate
CID 11627439
Benzyl 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 57384112
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
Imidazo[1,2-a]pyridin-2-ylmethyl 4-methylbenzoate
CID 2999528
Methyl 2-phenyl-3-[[2-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299407
Methyl 2-(4-methylphenyl)-3-[(4-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299415

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate (CID 158303914) is ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nc2ccccn12.COC(=O)c1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is GMVMMRDDDORKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4.C18H16N2O4/c1-26-16(24)12-7-5-11(6-8-12)14-15(17(25)27-10-18(19,20)21)23-9-3-2-4-13(23)22-14;1-3-24-18(22)16-15(19-14-6-4-5-11-20(14)16)12-7-9-13(10-8-12)17(21)23-2/h2-9H,10H2,1H3;4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?
ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 702.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 158303914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).