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

C24H22Cl2FN3O4 — CID 91078211

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

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (PubChem CID 91078211) has the molecular formula C24H22Cl2FN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3-oxospiro[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-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• PubChem CID: 91078211
• Molecular Formula: C24H22Cl2FN3O4
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.10
• IUPAC Name: (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
• SMILES: O=C(Nc1ccc(C[C@H](/N=C2\C(F)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C24H22Cl2FN3O4/c25-15-11-28-12-16(26)18(15)22(32)29-14-6-4-13(5-7-14)10-17(23(33)34)30-20-19(27)21(31)24(20)8-2-1-3-9-24/h4-7,11-12,17,19H,1-3,8-10H2,(H,29,32)(H,33,34)/b30-20+/t17-,19?/m0/s1
• InChIKey: JOYGMMFHWWDQDZ-FJXCWFECSA-N
• XLogP: 4.95
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-oxospiro[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-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid (CID 91078211) is (2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3-oxospiro[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-oxospiro[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-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is O=C(Nc1ccc(C[C@H](/N=C2\C(F)C(=O)C23CCCCC3)C(=O)O)cc1)c1c(Cl)cncc1Cl.

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

The InChIKey is JOYGMMFHWWDQDZ-FJXCWFECSA-N. The full InChI is InChI=1S/C24H22Cl2FN3O4/c25-15-11-28-12-16(26)18(15)22(32)29-14-6-4-13(5-7-14)10-17(23(33)34)30-20-19(27)21(31)24(20)8-2-1-3-9-24/h4-7,11-12,17,19H,1-3,8-10H2,(H,29,32)(H,33,34)/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-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid?

(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid has a molecular weight of 506.36 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid is sourced from PubChem (CID 91078211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).