2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

C51H39F9N6O6 — CID 139095417

IUPAC2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12
InChIInChI=1S/3C17H13F3N2O2/c3*1-11-6-5-9-22-14(16(23)24-10-17(18,19)20)13(21-15(11)22)12-7-3-2-4-8-12/h3*2-9H,10H2,1H3
InChIKeyRWKVNIQKDXCWNX-UHFFFAOYSA-N
MW1002.89 g/mol
LogP12.09
Rot. Bonds9

About 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 139095417) has the molecular formula C51H39F9N6O6 and a molecular weight of 1002.89 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID139095417
Molecular FormulaC51H39F9N6O6
Molecular Weight1002.89 g/mol
Exact Mass1002.28
IUPAC Name2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12
InChIInChI=1S/3C17H13F3N2O2/c3*1-11-6-5-9-22-14(16(23)24-10-17(18,19)20)13(21-15(11)22)12-7-3-2-4-8-12/h3*2-9H,10H2,1H3
InChIKeyRWKVNIQKDXCWNX-UHFFFAOYSA-N
XLogP12.09
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.89
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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
Ethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
CID 1473604
Benzyl 7-methyl-2-phenyl-imidazo[1,2-a]pyridine-3-carboxylate
CID 57384113
Benzyl 2,6-dimethylimidazo[1,2-a]pyridine-3-carboxylate
CID 118706489
Ethyl 2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 10802698
Ethyl 2-(pentadecafluoroheptyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 131872669
US9884868, Example 274C''
CID 122510556
6-Methyl-2-p-tolyl-imidazo[1,2-a]pyridine-3-carboxylic acid ethyl ester
CID 10589884
1H-Imidazo(1,2-a)pyridin-4-ium, 1,1'-hexamethylenebis(3-(hydroxymethyl)-2-phenyl-, diperchlorate, diacetate (ester)
CID 13320773
Ethyl 3-phenylimidazo[1,2-A]pyridine-2-carboxylate
CID 10635459

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (CID 139095417) is 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.Cc1cccn2c(C(=O)OCC(F)(F)F)c(-c3ccccc3)nc12.
What is the InChIKey of 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is RWKVNIQKDXCWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H13F3N2O2/c3*1-11-6-5-9-22-14(16(23)24-10-17(18,19)20)13(21-15(11)22)12-7-3-2-4-8-12/h3*2-9H,10H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 1002.89 g/mol, XLogP of 12.09, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 8-methyl-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 139095417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).