8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid

C25H28ClFN4O5 — CID 164910415

About 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid

8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid (PubChem CID 164910415) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid
• PubChem CID: 164910415
• Molecular Formula: C25H28ClFN4O5
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.17
• IUPAC Name: 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCOCCN(c1ccc(F)c(Cl)c1)c1ccnc2ccc(C(=O)O)nc12
• InChI: InChI=1S/C25H28ClFN4O5/c1-25(2,3)36-24(34)29-10-4-13-35-14-12-31(16-5-6-18(27)17(26)15-16)21-9-11-28-19-7-8-20(23(32)33)30-22(19)21/h5-9,11,15H,4,10,12-14H2,1-3H3,(H,29,34)(H,32,33)
• InChIKey: RJRCBEKWHLQYNK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid?

The IUPAC name of 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid (CID 164910415) is 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid.

What is the SMILES notation for 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid?

The canonical SMILES for 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCCCOCCN(c1ccc(F)c(Cl)c1)c1ccnc2ccc(C(=O)O)nc12.

What is the InChIKey of 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid?

The InChIKey is RJRCBEKWHLQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-25(2,3)36-24(34)29-10-4-13-35-14-12-31(16-5-6-18(27)17(26)15-16)21-9-11-28-19-7-8-20(23(32)33)30-22(19)21/h5-9,11,15H,4,10,12-14H2,1-3H3,(H,29,34)(H,32,33).

What are the key properties of 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid?

8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid has a molecular weight of 518.97 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-chloro-4-fluoro-N-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]ethyl]anilino]-1,5-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 164910415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).