methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate

C18H15F3N2O3 — CID 70655345

IUPACmethyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(CN3CCCC3=O)cc2F)n1
InChIInChI=1S/C18H15F3N2O3/c1-26-18(25)14-5-4-11(19)17(22-14)16-12(20)7-10(8-13(16)21)9-23-6-2-3-15(23)24/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyJUJXPBCEEQWEAU-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.07
Rot. Bonds4

About methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate

methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate (PubChem CID 70655345) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate
PubChem CID70655345
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Namemethyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1ccc(F)c(-c2c(F)cc(CN3CCCC3=O)cc2F)n1
InChIInChI=1S/C18H15F3N2O3/c1-26-18(25)14-5-4-11(19)17(22-14)16-12(20)7-10(8-13(16)21)9-23-6-2-3-15(23)24/h4-5,7-8H,2-3,6,9H2,1H3
InChIKeyJUJXPBCEEQWEAU-UHFFFAOYSA-N
XLogP3.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate (CID 70655345) is methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate is COC(=O)c1ccc(F)c(-c2c(F)cc(CN3CCCC3=O)cc2F)n1.
What is the InChIKey of methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate?
The InChIKey is JUJXPBCEEQWEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-26-18(25)14-5-4-11(19)17(22-14)16-12(20)7-10(8-13(16)21)9-23-6-2-3-15(23)24/h4-5,7-8H,2-3,6,9H2,1H3.
What are the key properties of methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate?
methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate has a molecular weight of 364.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2,6-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 70655345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).