ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate

C21H18ClFN2O3 — CID 118212919

IUPACethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2cc(Cl)c(Cn3ccccc3=O)cc2F)c1
InChIInChI=1S/C21H18ClFN2O3/c1-2-28-21(27)16-8-14(11-24-12-16)7-15-9-18(22)17(10-19(15)23)13-25-6-4-3-5-20(25)26/h3-6,8-12H,2,7,13H2,1H3
InChIKeyRIKQEUJREKGIFV-UHFFFAOYSA-N
MW400.84 g/mol
LogP3.85
Rot. Bonds6

About ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate

ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate (PubChem CID 118212919) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate
PubChem CID118212919
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Nameethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2cc(Cl)c(Cn3ccccc3=O)cc2F)c1
InChIInChI=1S/C21H18ClFN2O3/c1-2-28-21(27)16-8-14(11-24-12-16)7-15-9-18(22)17(10-19(15)23)13-25-6-4-3-5-20(25)26/h3-6,8-12H,2,7,13H2,1H3
InChIKeyRIKQEUJREKGIFV-UHFFFAOYSA-N
XLogP3.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate (CID 118212919) is ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(Cc2cc(Cl)c(Cn3ccccc3=O)cc2F)c1.
What is the InChIKey of ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is RIKQEUJREKGIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-2-28-21(27)16-8-14(11-24-12-16)7-15-9-18(22)17(10-19(15)23)13-25-6-4-3-5-20(25)26/h3-6,8-12H,2,7,13H2,1H3.
What are the key properties of ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate?
ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 400.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-chloro-2-fluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 118212919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).