methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate

C21H19F3N4O5 — CID 146386216

IUPACmethyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCCOC(=O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(=O)OC)cc2n1
InChIInChI=1S/C21H19F3N4O5/c1-3-33-18(29)8-7-12-10-28-11-15(13(20(31)32-2)9-17(28)25-12)27-19(30)14-5-4-6-16(26-14)21(22,23)24/h4-6,9-11H,3,7-8H2,1-2H3,(H,27,30)
InChIKeyWBHPHQVPACCZKG-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.28
Rot. Bonds7

About methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate

methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate (PubChem CID 146386216) has the molecular formula C21H19F3N4O5 and a molecular weight of 464.40 g/mol. Its IUPAC name is methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
PubChem CID146386216
Molecular FormulaC21H19F3N4O5
Molecular Weight464.40 g/mol
Exact Mass464.13
IUPAC Namemethyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate
SMILESCCOC(=O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(=O)OC)cc2n1
InChIInChI=1S/C21H19F3N4O5/c1-3-33-18(29)8-7-12-10-28-11-15(13(20(31)32-2)9-17(28)25-12)27-19(30)14-5-4-6-16(26-14)21(22,23)24/h4-6,9-11H,3,7-8H2,1-2H3,(H,27,30)
InChIKeyWBHPHQVPACCZKG-UHFFFAOYSA-N
XLogP3.28
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
The IUPAC name of methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate (CID 146386216) is methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate is CCOC(=O)CCc1cn2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(=O)OC)cc2n1.
What is the InChIKey of methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
The InChIKey is WBHPHQVPACCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5/c1-3-33-18(29)8-7-12-10-28-11-15(13(20(31)32-2)9-17(28)25-12)27-19(30)14-5-4-6-16(26-14)21(22,23)24/h4-6,9-11H,3,7-8H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate?
methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxy-3-oxopropyl)-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]imidazo[1,2-a]pyridine-7-carboxylate is sourced from PubChem (CID 146386216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).