7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid

C23H23F3N2O5 — CID 58334643

About 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid

7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 58334643) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 58334643
• Molecular Formula: C23H23F3N2O5
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.16
• IUPAC Name: 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(CCc3cc(F)c(F)cc3F)c(CO)nc21
• InChI: InChI=1S/C23H23F3N2O5/c1-11(2)20(10-30)28-8-15(23(32)33)21(31)14-5-13(19(9-29)27-22(14)28)4-3-12-6-17(25)18(26)7-16(12)24/h5-8,11,20,29-30H,3-4,9-10H2,1-2H3,(H,32,33)/t20-/m1/s1
• InChIKey: LNUXKKDGRLHLEZ-HXUWFJFHSA-N
• XLogP: 2.98
• TPSA: 112.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid (CID 58334643) is 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(CCc3cc(F)c(F)cc3F)c(CO)nc21.

What is the InChIKey of 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is LNUXKKDGRLHLEZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-11(2)20(10-30)28-8-15(23(32)33)21(31)14-5-13(19(9-29)27-22(14)28)4-3-12-6-17(25)18(26)7-16(12)24/h5-8,11,20,29-30H,3-4,9-10H2,1-2H3,(H,32,33)/t20-/m1/s1.

What are the key properties of 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid?

7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(hydroxymethyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-[2-(2,4,5-trifluorophenyl)ethyl]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).