methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate

C21H15F2NO3 — CID 141211955

IUPACmethyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C(c2cccc(F)c2)c2cccc(F)c2)C1=C=O
InChIInChI=1S/C21H15F2NO3/c1-27-21(26)18-9-4-10-24(19(18)13-25)20(14-5-2-7-16(22)11-14)15-6-3-8-17(23)12-15/h2-12,20H,1H3
InChIKeyBWHAQZQSRMMHRW-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.70
Rot. Bonds4

About methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate

methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate (PubChem CID 141211955) has the molecular formula C21H15F2NO3 and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
PubChem CID141211955
Molecular FormulaC21H15F2NO3
Molecular Weight367.35 g/mol
Exact Mass367.10
IUPAC Namemethyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate
SMILESCOC(=O)C1=CC=CN(C(c2cccc(F)c2)c2cccc(F)c2)C1=C=O
InChIInChI=1S/C21H15F2NO3/c1-27-21(26)18-9-4-10-24(19(18)13-25)20(14-5-2-7-16(22)11-14)15-6-3-8-17(23)12-15/h2-12,20H,1H3
InChIKeyBWHAQZQSRMMHRW-UHFFFAOYSA-N
XLogP3.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)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 (2R)-1-benzyl-2-(4-fluorophenyl)-2H-pyridine-5-carboxylate
CID 53235710
methyl (E)-4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 132606589
copper(1+);methyl 4,4,4-trifluoro-3-[1-(2-phenylethynyl)-1H-isoquinolin-2-yl]but-2-enoate
CID 134845931
ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
CID 139039432
methyl 6-(2,4-difluorophenyl)-1-(2,6-difluorophenyl)-2-oxo-2H-quinolizine-7-carboxylate
CID 16065314
methyl 3-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]propanoate
CID 58641266
Methyl 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 59362827
Methyl 6-(4-fluorophenyl)-4-oxo-6,7,8,9-tetrahydroquinolizine-3-carboxylate
CID 59591070
1-[Bis(4-fluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 59775027
methyl (E)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
CID 66917954
Methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoate
CID 66917955
ethyl (E)-3-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
CID 66993591

Frequently Asked Questions

What is the IUPAC name of methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate?
The IUPAC name of methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate (CID 141211955) is methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate is COC(=O)C1=CC=CN(C(c2cccc(F)c2)c2cccc(F)c2)C1=C=O.
What is the InChIKey of methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate?
The InChIKey is BWHAQZQSRMMHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2NO3/c1-27-21(26)18-9-4-10-24(19(18)13-25)20(14-5-2-7-16(22)11-14)15-6-3-8-17(23)12-15/h2-12,20H,1H3.
What are the key properties of methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate?
methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate has a molecular weight of 367.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[bis(3-fluorophenyl)methyl]-2-(oxomethylidene)pyridine-3-carboxylate is sourced from PubChem (CID 141211955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).