methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C20H12F3N3O2 — CID 67426657

IUPACmethyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#Cc2cncnc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H12F3N3O2/c1-28-19(27)15-8-17(14-3-5-16(6-4-14)20(21,22)23)18(26-11-15)7-2-13-9-24-12-25-10-13/h3-6,8-12H,1H3
InChIKeyILUCILOTWDTYCA-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.74
Rot. Bonds2

About methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 67426657) has the molecular formula C20H12F3N3O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID67426657
Molecular FormulaC20H12F3N3O2
Molecular Weight383.33 g/mol
Exact Mass383.09
IUPAC Namemethyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C#Cc2cncnc2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H12F3N3O2/c1-28-19(27)15-8-17(14-3-5-16(6-4-14)20(21,22)23)18(26-11-15)7-2-13-9-24-12-25-10-13/h3-6,8-12H,1H3
InChIKeyILUCILOTWDTYCA-UHFFFAOYSA-N
XLogP3.74
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-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

Related Compounds

methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
methyl 2-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634404
methyl 5-fluoro-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 146305884
N-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide;methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 87417548
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
methyl 5-(4-methyl-2-pyridinyl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 170701258
methyl 3-methyl-2-[4-(trifluoromethyl)phenyl]imidazole-4-carboxylate
CID 44818303
methyl 2-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 133089873
4-methoxy-5-[4-(trifluoromethyl)phenyl]pyrimidine
CID 155969730
methyl 2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]benzoate
CID 134623083

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 67426657) is methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is COC(=O)c1cnc(C#Cc2cncnc2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is ILUCILOTWDTYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O2/c1-28-19(27)15-8-17(14-3-5-16(6-4-14)20(21,22)23)18(26-11-15)7-2-13-9-24-12-25-10-13/h3-6,8-12H,1H3.
What are the key properties of methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-pyrimidin-5-ylethynyl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 67426657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).