ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C15H14F3N3O4 — CID 2962140

IUPACethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c1-3-25-12(23)10-8(2)20-13(24)14(10,15(16,17)18)21-11(22)9-5-4-6-19-7-9/h4-7H,3H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyWZOGUVJUDUSFQQ-UHFFFAOYSA-N
MW357.29 g/mol
LogP1.08
Rot. Bonds4

About ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 2962140) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID2962140
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Nameethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c1-3-25-12(23)10-8(2)20-13(24)14(10,15(16,17)18)21-11(22)9-5-4-6-19-7-9/h4-7H,3H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyWZOGUVJUDUSFQQ-UHFFFAOYSA-N
XLogP1.08
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 2962140) is ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is CCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is WZOGUVJUDUSFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-3-25-12(23)10-8(2)20-13(24)14(10,15(16,17)18)21-11(22)9-5-4-6-19-7-9/h4-7H,3H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 357.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2962140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).