methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate

C20H21FN2O5 — CID 172656404

IUPACmethyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(F)cc(NC(=O)c2c(C)ccn(CC3CCCO3)c2=O)c1
InChIInChI=1S/C20H21FN2O5/c1-12-5-6-23(11-16-4-3-7-28-16)19(25)17(12)18(24)22-15-9-13(20(26)27-2)8-14(21)10-15/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,22,24)
InChIKeyYYXQUQPPJKIKGA-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.51
Rot. Bonds5

About methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate

methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 172656404) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate
PubChem CID172656404
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Namemethyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(F)cc(NC(=O)c2c(C)ccn(CC3CCCO3)c2=O)c1
InChIInChI=1S/C20H21FN2O5/c1-12-5-6-23(11-16-4-3-7-28-16)19(25)17(12)18(24)22-15-9-13(20(26)27-2)8-14(21)10-15/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,22,24)
InChIKeyYYXQUQPPJKIKGA-UHFFFAOYSA-N
XLogP2.51
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 172657074
N-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172666834
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 119673692
N-(4-acetamidophenyl)-4,6-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 91822604
4-methyl-N-(1-methylbenzotriazol-4-yl)-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172662084
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-(2-pyridin-3-yloxyphenyl)pyridine-3-carboxamide
CID 172660780
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673691
4-methyl-2-oxo-1-(oxolan-2-ylmethyl)-N-[(1-piperidin-1-ylcyclopentyl)methyl]pyridine-3-carboxamide
CID 172670300
3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-4-methyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 172673693
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
4-methyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 172671485
N-(4-fluoro-3-methoxyphenyl)-4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carboxamide
CID 172660585

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate (CID 172656404) is methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1cc(F)cc(NC(=O)c2c(C)ccn(CC3CCCO3)c2=O)c1.
What is the InChIKey of methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is YYXQUQPPJKIKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-12-5-6-23(11-16-4-3-7-28-16)19(25)17(12)18(24)22-15-9-13(20(26)27-2)8-14(21)10-15/h5-6,8-10,16H,3-4,7,11H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate?
methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 388.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[[4-methyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 172656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).