2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C27H23F3N4O3 — CID 11620416

IUPAC2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=C1CCCN1CCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)20-16-23(37-15-14-33-13-7-12-24(33)36)32-26-25(20)21(35)17-22(31-18-8-3-1-4-9-18)34(26)19-10-5-2-6-11-19/h1-6,8-11,16-17,31H,7,12-15H2
InChIKeyJBZACWDOCMPYOH-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.15
Rot. Bonds7

About 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 11620416) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID11620416
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Name2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESO=C1CCCN1CCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C27H23F3N4O3/c28-27(29,30)20-16-23(37-15-14-33-13-7-12-24(33)36)32-26-25(20)21(35)17-22(31-18-8-3-1-4-9-18)34(26)19-10-5-2-6-11-19/h1-6,8-11,16-17,31H,7,12-15H2
InChIKeyJBZACWDOCMPYOH-UHFFFAOYSA-N
XLogP5.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 11620416) is 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is O=C1CCCN1CCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.
What is the InChIKey of 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is JBZACWDOCMPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c28-27(29,30)20-16-23(37-15-14-33-13-7-12-24(33)36)32-26-25(20)21(35)17-22(31-18-8-3-1-4-9-18)34(26)19-10-5-2-6-11-19/h1-6,8-11,16-17,31H,7,12-15H2.
What are the key properties of 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 508.50 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 11620416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).