[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate

C19H16BrF4N3O5 — CID 165386520

IUPAC[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate
SMILESCn1c(Nc2ccc(Br)cc2F)c2c(cc1=O)CC(OC(=O)C(F)(F)F)N(CCO)C2=O
InChIInChI=1S/C19H16BrF4N3O5/c1-26-13(29)6-9-7-14(32-18(31)19(22,23)24)27(4-5-28)17(30)15(9)16(26)25-12-3-2-10(20)8-11(12)21/h2-3,6,8,14,25,28H,4-5,7H2,1H3
InChIKeyQXGFLOSWBVLLEG-UHFFFAOYSA-N
MW522.25 g/mol
LogP2.45
Rot. Bonds5

About [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate

[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 165386520) has the molecular formula C19H16BrF4N3O5 and a molecular weight of 522.25 g/mol. Its IUPAC name is [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate
PubChem CID165386520
Molecular FormulaC19H16BrF4N3O5
Molecular Weight522.25 g/mol
Exact Mass521.02
IUPAC Name[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate
SMILESCn1c(Nc2ccc(Br)cc2F)c2c(cc1=O)CC(OC(=O)C(F)(F)F)N(CCO)C2=O
InChIInChI=1S/C19H16BrF4N3O5/c1-26-13(29)6-9-7-14(32-18(31)19(22,23)24)27(4-5-28)17(30)15(9)16(26)25-12-3-2-10(20)8-11(12)21/h2-3,6,8,14,25,28H,4-5,7H2,1H3
InChIKeyQXGFLOSWBVLLEG-UHFFFAOYSA-N
XLogP2.45
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

8-[2-fluoro-4-(trifluoromethoxy)anilino]-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165386459
8-(4-acetyl-2-fluoroanilino)-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165386419
ethane;8-(2-fluoro-4-methylanilino)-2-(2-hydroxyethoxy)-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165394436
8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
CID 165386523
2-(4-bromo-2-fluoroanilino)-5-ethyl-N-(2-hydroxyethoxy)-1-methyl-6-oxo-2,3-dihydropyridine-3-carboxamide
CID 152808195
4-(4-bromo-2-fluoroanilino)-N-cyclopropyl-1-methyl-6-oxo-2-[3-[[2-(pentanoylamino)acetyl]amino]anilino]pyridine-3-carboxamide
CID 71102638
1-N-(4-bromo-2-fluorophenyl)-2-methylpropane-1,2-diamine
CID 130588833
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
(3S)-N-(4-bromo-2-fluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9365085
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
2-(4-bromo-2-fluoroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60688294
N-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropanamide
CID 130165280

Frequently Asked Questions

What is the IUPAC name of [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate (CID 165386520) is [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate is Cn1c(Nc2ccc(Br)cc2F)c2c(cc1=O)CC(OC(=O)C(F)(F)F)N(CCO)C2=O.
What is the InChIKey of [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is QXGFLOSWBVLLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF4N3O5/c1-26-13(29)6-9-7-14(32-18(31)19(22,23)24)27(4-5-28)17(30)15(9)16(26)25-12-3-2-10(20)8-11(12)21/h2-3,6,8,14,25,28H,4-5,7H2,1H3.
What are the key properties of [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate?
[8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 522.25 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-bromo-2-fluoroanilino)-2-(2-hydroxyethyl)-7-methyl-1,6-dioxo-3,4-dihydro-2,7-naphthyridin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 165386520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).