2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid

C26H24FN3O3 — CID 118888191

IUPAC2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
SMILESC[C@H](Nc1nccc2ccnc(Oc3ccc(F)cc3)c12)c1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C26H24FN3O3/c1-16(17-4-6-19(7-5-17)26(2,3)25(31)32)30-23-22-18(12-14-28-23)13-15-29-24(22)33-21-10-8-20(27)9-11-21/h4-16H,1-3H3,(H,28,30)(H,31,32)/t16-/m0/s1
InChIKeyGBULHPGIQCWCJU-INIZCTEOSA-N
MW445.49 g/mol
LogP6.10
Rot. Bonds7

About 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid

2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid (PubChem CID 118888191) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
PubChem CID118888191
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
SMILESC[C@H](Nc1nccc2ccnc(Oc3ccc(F)cc3)c12)c1ccc(C(C)(C)C(=O)O)cc1
InChIInChI=1S/C26H24FN3O3/c1-16(17-4-6-19(7-5-17)26(2,3)25(31)32)30-23-22-18(12-14-28-23)13-15-29-24(22)33-21-10-8-20(27)9-11-21/h4-16H,1-3H3,(H,28,30)(H,31,32)/t16-/m0/s1
InChIKeyGBULHPGIQCWCJU-INIZCTEOSA-N
XLogP6.10
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid (CID 118888191) is 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid is C[C@H](Nc1nccc2ccnc(Oc3ccc(F)cc3)c12)c1ccc(C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid?
The InChIKey is GBULHPGIQCWCJU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16(17-4-6-19(7-5-17)26(2,3)25(31)32)30-23-22-18(12-14-28-23)13-15-29-24(22)33-21-10-8-20(27)9-11-21/h4-16H,1-3H3,(H,28,30)(H,31,32)/t16-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid?
2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid has a molecular weight of 445.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118888191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).