2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

C23H17F2N3O3 — CID 118888176

IUPAC2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1nccc2ccnc(Oc3cccc(F)c3)c12)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H17F2N3O3/c1-13(15-5-6-18(23(29)30)19(25)11-15)28-21-20-14(7-9-26-21)8-10-27-22(20)31-17-4-2-3-16(24)12-17/h2-13H,1H3,(H,26,28)(H,29,30)
InChIKeyQBOQQLIGYFWJRU-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.57
Rot. Bonds6

About 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (PubChem CID 118888176) has the molecular formula C23H17F2N3O3 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
PubChem CID118888176
Molecular FormulaC23H17F2N3O3
Molecular Weight421.40 g/mol
Exact Mass421.12
IUPAC Name2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
SMILESCC(Nc1nccc2ccnc(Oc3cccc(F)c3)c12)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C23H17F2N3O3/c1-13(15-5-6-18(23(29)30)19(25)11-15)28-21-20-14(7-9-26-21)8-10-27-22(20)31-17-4-2-3-16(24)12-17/h2-13H,1H3,(H,26,28)(H,29,30)
InChIKeyQBOQQLIGYFWJRU-UHFFFAOYSA-N
XLogP5.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

2,2,2-trifluoro-1-[4-[(1S)-1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]ethanol
CID 118888152
4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013902
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892
2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 118888191
methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888158
4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
CID 118887997
methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888106
2-fluoro-4-(3-fluorophenoxy)benzoic acid
CID 177076537
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
CID 131163051
3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
CID 80517463
3-fluoro-2-[1-(4-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 105382448

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (CID 118888176) is 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is CC(Nc1nccc2ccnc(Oc3cccc(F)c3)c12)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
The InChIKey is QBOQQLIGYFWJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N3O3/c1-13(15-5-6-18(23(29)30)19(25)11-15)28-21-20-14(7-9-26-21)8-10-27-22(20)31-17-4-2-3-16(24)12-17/h2-13H,1H3,(H,26,28)(H,29,30).
What are the key properties of 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?
2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid has a molecular weight of 421.40 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 118888176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).