3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one

C18H14BrF4N3O — CID 138502580

IUPAC3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one
SMILESCNc1cc2c(cn1)cc(-c1cc(C)c(F)cc1Br)c(=O)n2CC(F)(F)F
InChIInChI=1S/C18H14BrF4N3O/c1-9-3-11(13(19)5-14(9)20)12-4-10-7-25-16(24-2)6-15(10)26(17(12)27)8-18(21,22)23/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyBXMOVRKSYIIISR-UHFFFAOYSA-N
MW444.23 g/mol
LogP4.88
Rot. Bonds3

About 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one

3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one (PubChem CID 138502580) has the molecular formula C18H14BrF4N3O and a molecular weight of 444.23 g/mol. Its IUPAC name is 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one
PubChem CID138502580
Molecular FormulaC18H14BrF4N3O
Molecular Weight444.23 g/mol
Exact Mass443.03
IUPAC Name3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one
SMILESCNc1cc2c(cn1)cc(-c1cc(C)c(F)cc1Br)c(=O)n2CC(F)(F)F
InChIInChI=1S/C18H14BrF4N3O/c1-9-3-11(13(19)5-14(9)20)12-4-10-7-25-16(24-2)6-15(10)26(17(12)27)8-18(21,22)23/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyBXMOVRKSYIIISR-UHFFFAOYSA-N
XLogP4.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one 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 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one?
The IUPAC name of 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one (CID 138502580) is 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one is CNc1cc2c(cn1)cc(-c1cc(C)c(F)cc1Br)c(=O)n2CC(F)(F)F.
What is the InChIKey of 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one?
The InChIKey is BXMOVRKSYIIISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4N3O/c1-9-3-11(13(19)5-14(9)20)12-4-10-7-25-16(24-2)6-15(10)26(17(12)27)8-18(21,22)23/h3-7H,8H2,1-2H3,(H,24,25).
What are the key properties of 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one?
3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one has a molecular weight of 444.23 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluoro-5-methylphenyl)-7-(methylamino)-1-(2,2,2-trifluoroethyl)-1,6-naphthyridin-2-one is sourced from PubChem (CID 138502580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).