methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate

C27H26FN3O3 — CID 58217862

IUPACmethyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(-n3cnc(C)c3)c(C)c2)c(=O)n(C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C27H26FN3O3/c1-17-11-20(5-10-25(17)30-14-18(2)29-16-30)12-22-13-23(27(33)34-4)15-31(26(22)32)19(3)21-6-8-24(28)9-7-21/h5-11,13-16,19H,12H2,1-4H3
InChIKeyOHEIMVMXVKZSCG-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.78
Rot. Bonds6

About methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate

methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate (PubChem CID 58217862) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
PubChem CID58217862
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Namemethyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cc2ccc(-n3cnc(C)c3)c(C)c2)c(=O)n(C(C)c2ccc(F)cc2)c1
InChIInChI=1S/C27H26FN3O3/c1-17-11-20(5-10-25(17)30-14-18(2)29-16-30)12-22-13-23(27(33)34-4)15-31(26(22)32)19(3)21-6-8-24(28)9-7-21/h5-11,13-16,19H,12H2,1-4H3
InChIKeyOHEIMVMXVKZSCG-UHFFFAOYSA-N
XLogP4.78
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-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 5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(4-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 159516626
2-[1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58218038
5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one
CID 159585879
5-chloro-1-[(1R)-1-(2-fluoro-4-methylphenyl)-2-hydroxyethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160678101
5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160674655
1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
CID 58217988
5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 70271783
1-[(1S)-1-(4-fluorophenyl)ethyl]-5-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271930
methyl 1-[(4-fluorophenyl)methyl]-5-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-6-oxopyridine-3-carboxylate
CID 70271568
1-[(1R)-2-hydroxy-1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carbonitrile
CID 58218023
N-cyclobutyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 159516627
1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
CID 58217855

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate (CID 58217862) is methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Cc2ccc(-n3cnc(C)c3)c(C)c2)c(=O)n(C(C)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is OHEIMVMXVKZSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-17-11-20(5-10-25(17)30-14-18(2)29-16-30)12-22-13-23(27(33)34-4)15-31(26(22)32)19(3)21-6-8-24(28)9-7-21/h5-11,13-16,19H,12H2,1-4H3.
What are the key properties of methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate?
methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 58217862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).