ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate

C21H18F3N3O3 — CID 67868294

IUPACethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(F)c(N3CCC(=O)C3)nc2N(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F3N3O3/c1-2-30-21(29)13-7-12-8-17(24)20(26-6-5-15(28)11-26)25-19(12)27(10-13)18-4-3-14(22)9-16(18)23/h3-4,7-9H,2,5-6,10-11H2,1H3
InChIKeyIERBPAIQHZJNGV-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.38
Rot. Bonds4

About ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate (PubChem CID 67868294) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate
PubChem CID67868294
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Nameethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=Cc2cc(F)c(N3CCC(=O)C3)nc2N(c2ccc(F)cc2F)C1
InChIInChI=1S/C21H18F3N3O3/c1-2-30-21(29)13-7-12-8-17(24)20(26-6-5-15(28)11-26)25-19(12)27(10-13)18-4-3-14(22)9-16(18)23/h3-4,7-9H,2,5-6,10-11H2,1H3
InChIKeyIERBPAIQHZJNGV-UHFFFAOYSA-N
XLogP3.38
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate (CID 67868294) is ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate is CCOC(=O)C1=Cc2cc(F)c(N3CCC(=O)C3)nc2N(c2ccc(F)cc2F)C1.
What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate?
The InChIKey is IERBPAIQHZJNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-2-30-21(29)13-7-12-8-17(24)20(26-6-5-15(28)11-26)25-19(12)27(10-13)18-4-3-14(22)9-16(18)23/h3-4,7-9H,2,5-6,10-11H2,1H3.
What are the key properties of ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate?
ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 67868294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).