(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid

C24H20Cl2FN3O5 — CID 91358203

About (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (PubChem CID 91358203) has the molecular formula C24H20Cl2FN3O5 and a molecular weight of 520.34 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• PubChem CID: 91358203
• Molecular Formula: C24H20Cl2FN3O5
• Molecular Weight: 520.34 g/mol
• Exact Mass: 519.08
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• SMILES: O=C1CCC2(CC1)C(=O)C(F)/C2=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
• InChI: InChI=1S/C24H20Cl2FN3O5/c25-15-10-28-11-16(26)18(15)22(33)29-13-3-1-12(2-4-13)9-17(23(34)35)30-20-19(27)21(32)24(20)7-5-14(31)6-8-24/h1-4,10-11,17,19H,5-9H2,(H,29,33)(H,34,35)/b30-20+/t17-,19?/m0/s1
• InChIKey: JOHLKHGMBBDPTR-FJXCWFECSA-N
• XLogP: 4.13
• TPSA: 125.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.34
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (CID 91358203) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is O=C1CCC2(CC1)C(=O)C(F)/C2=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

The InChIKey is JOHLKHGMBBDPTR-FJXCWFECSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O5/c25-15-10-28-11-16(26)18(15)22(33)29-13-3-1-12(2-4-13)9-17(23(34)35)30-20-19(27)21(32)24(20)7-5-14(31)6-8-24/h1-4,10-11,17,19H,5-9H2,(H,29,33)(H,34,35)/b30-20+/t17-,19?/m0/s1.

What are the key properties of (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid has a molecular weight of 520.34 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3,7-dioxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is sourced from PubChem (CID 91358203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).