methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate

C17H16F2N2O4 — CID 118212632

IUPACmethyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(Cc2ccc(CNC(C)=O)c(F)c2F)c1
InChIInChI=1S/C17H16F2N2O4/c1-9(22)20-7-11-4-3-10(14(18)15(11)19)5-12-6-13(17(24)25-2)8-21-16(12)23/h3-4,6,8H,5,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyGCNKCKLQKQLCBP-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.67
Rot. Bonds5

About methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 118212632) has the molecular formula C17H16F2N2O4 and a molecular weight of 350.32 g/mol. Its IUPAC name is methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate
PubChem CID118212632
Molecular FormulaC17H16F2N2O4
Molecular Weight350.32 g/mol
Exact Mass350.11
IUPAC Namemethyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c(Cc2ccc(CNC(C)=O)c(F)c2F)c1
InChIInChI=1S/C17H16F2N2O4/c1-9(22)20-7-11-4-3-10(14(18)15(11)19)5-12-6-13(17(24)25-2)8-21-16(12)23/h3-4,6,8H,5,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyGCNKCKLQKQLCBP-UHFFFAOYSA-N
XLogP1.67
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate (CID 118212632) is methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c(Cc2ccc(CNC(C)=O)c(F)c2F)c1.
What is the InChIKey of methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is GCNKCKLQKQLCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4/c1-9(22)20-7-11-4-3-10(14(18)15(11)19)5-12-6-13(17(24)25-2)8-21-16(12)23/h3-4,6,8H,5,7H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 350.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 118212632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).