2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one

C24H18F5N3O3 — CID 20790381

IUPAC2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCOCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3cccc(F)c3)n(-c3cccc(F)c3)c2n1
InChIInChI=1S/C24H18F5N3O3/c1-34-8-9-35-21-12-18(24(27,28)29)22-19(33)13-20(30-16-6-2-4-14(25)10-16)32(23(22)31-21)17-7-3-5-15(26)11-17/h2-7,10-13,30H,8-9H2,1H3
InChIKeyJAAXLMKQWVQGQD-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.45
Rot. Bonds7

About 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one

2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one (PubChem CID 20790381) has the molecular formula C24H18F5N3O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
PubChem CID20790381
Molecular FormulaC24H18F5N3O3
Molecular Weight491.42 g/mol
Exact Mass491.13
IUPAC Name2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one
SMILESCOCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3cccc(F)c3)n(-c3cccc(F)c3)c2n1
InChIInChI=1S/C24H18F5N3O3/c1-34-8-9-35-21-12-18(24(27,28)29)22-19(33)13-20(30-16-6-2-4-14(25)10-16)32(23(22)31-21)17-7-3-5-15(26)11-17/h2-7,10-13,30H,8-9H2,1H3
InChIKeyJAAXLMKQWVQGQD-UHFFFAOYSA-N
XLogP5.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The IUPAC name of 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one (CID 20790381) is 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one.
What is the SMILES notation for 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The canonical SMILES for 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one is COCCOc1cc(C(F)(F)F)c2c(=O)cc(Nc3cccc(F)c3)n(-c3cccc(F)c3)c2n1.
What is the InChIKey of 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
The InChIKey is JAAXLMKQWVQGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O3/c1-34-8-9-35-21-12-18(24(27,28)29)22-19(33)13-20(30-16-6-2-4-14(25)10-16)32(23(22)31-21)17-7-3-5-15(26)11-17/h2-7,10-13,30H,8-9H2,1H3.
What are the key properties of 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one?
2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one has a molecular weight of 491.42 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-(2-methoxyethoxy)-5-(trifluoromethyl)-1,8-naphthyridin-4-one is sourced from PubChem (CID 20790381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).