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

C14H12F3N3O4 — CID 3236447

IUPACmethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O4/c1-7-9(11(22)24-2)13(12(23)19-7,14(15,16)17)20-10(21)8-4-3-5-18-6-8/h3-6H,1-2H3,(H,19,23)(H,20,21)
InChIKeyOVBYGNQNXGVOEH-UHFFFAOYSA-N
MW343.26 g/mol
LogP0.69
Rot. Bonds3

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

methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 3236447) has the molecular formula C14H12F3N3O4 and a molecular weight of 343.26 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID3236447
Molecular FormulaC14H12F3N3O4
Molecular Weight343.26 g/mol
Exact Mass343.08
IUPAC Namemethyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C14H12F3N3O4/c1-7-9(11(22)24-2)13(12(23)19-7,14(15,16)17)20-10(21)8-4-3-5-18-6-8/h3-6H,1-2H3,(H,19,23)(H,20,21)
InChIKeyOVBYGNQNXGVOEH-UHFFFAOYSA-N
XLogP0.69
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 3236447) is methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1(NC(=O)c1cccnc1)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is OVBYGNQNXGVOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4/c1-7-9(11(22)24-2)13(12(23)19-7,14(15,16)17)20-10(21)8-4-3-5-18-6-8/h3-6H,1-2H3,(H,19,23)(H,20,21).
What are the key properties of methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 343.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-4-(pyridine-3-carbonylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 3236447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).