ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate

C21H18F2N2O3 — CID 118212882

IUPACethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2cc(F)c(Cc3ccc[nH]c3=O)cc2F)c1
InChIInChI=1S/C21H18F2N2O3/c1-2-28-21(27)17-7-13(11-24-12-17)6-15-9-19(23)16(10-18(15)22)8-14-4-3-5-25-20(14)26/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26)
InChIKeyDCYDWOLSDXEHAW-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.41
Rot. Bonds6

About ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate

ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate (PubChem CID 118212882) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
PubChem CID118212882
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Nameethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2cc(F)c(Cc3ccc[nH]c3=O)cc2F)c1
InChIInChI=1S/C21H18F2N2O3/c1-2-28-21(27)17-7-13(11-24-12-17)6-15-9-19(23)16(10-18(15)22)8-14-4-3-5-25-20(14)26/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26)
InChIKeyDCYDWOLSDXEHAW-UHFFFAOYSA-N
XLogP3.41
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
CID 118212779
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-3-carboxylate
CID 59384245
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
N-[(5-amino-3-methylpyrazin-2-yl)methyl]-5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212500
ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
CID 123673356
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethyl 5-(2-fluoro-4-methylphenyl)pyridine-3-carboxylate
CID 67338384
ethyl 4-(2-oxo-1H-pyridin-3-yl)benzoate
CID 53218078
N-[(6-cyano-3-pyridinyl)methyl]-5-[[6-[(2-oxo-1H-pyridin-3-yl)methyl]-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 118212231
ethyl 5-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxylate
CID 110457899
tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate
CID 118213030

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate (CID 118212882) is ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(Cc2cc(F)c(Cc3ccc[nH]c3=O)cc2F)c1.
What is the InChIKey of ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is DCYDWOLSDXEHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-2-28-21(27)17-7-13(11-24-12-17)6-15-9-19(23)16(10-18(15)22)8-14-4-3-5-25-20(14)26/h3-5,7,9-12H,2,6,8H2,1H3,(H,25,26).
What are the key properties of ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate?
ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118212882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).