4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

C26H22FN3O3 — CID 145013902

About 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (PubChem CID 145013902) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
• PubChem CID: 145013902
• Molecular Formula: C26H22FN3O3
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.16
• IUPAC Name: 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
• SMILES: C[C@H](Nc1nccc2c(C3CC3)cnc(Oc3cccc(F)c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H22FN3O3/c1-15(16-5-9-18(10-6-16)26(31)32)30-24-23-21(11-12-28-24)22(17-7-8-17)14-29-25(23)33-20-4-2-3-19(27)13-20/h2-6,9-15,17H,7-8H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1
• InChIKey: MERYGGPDQBOIIR-HNNXBMFYSA-N
• XLogP: 6.31
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid (CID 145013902) is 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is C[C@H](Nc1nccc2c(C3CC3)cnc(Oc3cccc(F)c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?

The InChIKey is MERYGGPDQBOIIR-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-15(16-5-9-18(10-6-16)26(31)32)30-24-23-21(11-12-28-24)22(17-7-8-17)14-29-25(23)33-20-4-2-3-19(27)13-20/h2-6,9-15,17H,7-8H2,1H3,(H,28,30)(H,31,32)/t15-/m0/s1.

What are the key properties of 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid has a molecular weight of 443.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 145013902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).