[5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid

C24H23BF5N3O5 — CID 149096064

About [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid

[5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid (PubChem CID 149096064) has the molecular formula C24H23BF5N3O5 and a molecular weight of 539.27 g/mol. Its IUPAC name is [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid.

Molecular Properties

• Compound Name: [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid
• PubChem CID: 149096064
• Molecular Formula: C24H23BF5N3O5
• Molecular Weight: 539.27 g/mol
• Exact Mass: 539.17
• IUPAC Name: [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(B(O)O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C24H23BF5N3O5/c1-3-19(24(28,29)30)32-13-10-16(26)20(17(27)11-13)22(34)33-18(23(35)38-2)9-12-6-7-15(25(36)37)21-14(12)5-4-8-31-21/h4-8,10-11,18-19,32,36-37H,3,9H2,1-2H3,(H,33,34)/t18-,19+/m0/s1
• InChIKey: QTPXARITAAACGF-RBUKOAKNSA-N
• XLogP: 2.46
• TPSA: 120.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.27
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid?

The IUPAC name of [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid (CID 149096064) is [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid.

What is the SMILES notation for [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid?

The canonical SMILES for [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(B(O)O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.

What is the InChIKey of [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid?

The InChIKey is QTPXARITAAACGF-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H23BF5N3O5/c1-3-19(24(28,29)30)32-13-10-16(26)20(17(27)11-13)22(34)33-18(23(35)38-2)9-12-6-7-15(25(36)37)21-14(12)5-4-8-31-21/h4-8,10-11,18-19,32,36-37H,3,9H2,1-2H3,(H,33,34)/t18-,19+/m0/s1.

What are the key properties of [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid?

[5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid has a molecular weight of 539.27 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-methoxy-3-oxopropyl]quinolin-8-yl]boronic acid is sourced from PubChem (CID 149096064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).