ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate

C21H15F3N4O2 — CID 122478431

IUPACethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(-c3cccnc3-c3cccc(C(F)(F)F)n3)ccc2n1
InChIInChI=1S/C21H15F3N4O2/c1-2-30-20(29)16-12-28-11-13(8-9-18(28)27-16)14-5-4-10-25-19(14)15-6-3-7-17(26-15)21(22,23)24/h3-12H,2H2,1H3
InChIKeyVLMBQPTXLCQBHA-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.65
Rot. Bonds4

About ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 122478431) has the molecular formula C21H15F3N4O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID122478431
Molecular FormulaC21H15F3N4O2
Molecular Weight412.37 g/mol
Exact Mass412.11
IUPAC Nameethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(-c3cccnc3-c3cccc(C(F)(F)F)n3)ccc2n1
InChIInChI=1S/C21H15F3N4O2/c1-2-30-20(29)16-12-28-11-13(8-9-18(28)27-16)14-5-4-10-25-19(14)15-6-3-7-17(26-15)21(22,23)24/h3-12H,2H2,1H3
InChIKeyVLMBQPTXLCQBHA-UHFFFAOYSA-N
XLogP4.65
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate (CID 122478431) is ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1cn2cc(-c3cccnc3-c3cccc(C(F)(F)F)n3)ccc2n1.
What is the InChIKey of ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is VLMBQPTXLCQBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2/c1-2-30-20(29)16-12-28-11-13(8-9-18(28)27-16)14-5-4-10-25-19(14)15-6-3-7-17(26-15)21(22,23)24/h3-12H,2H2,1H3.
What are the key properties of ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 122478431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).