3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid

C24H25FN4O5S — CID 174566008

About 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid

3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid (PubChem CID 174566008) has the molecular formula C24H25FN4O5S and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid
• PubChem CID: 174566008
• Molecular Formula: C24H25FN4O5S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.15
• IUPAC Name: 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid
• SMILES: CC(CS(=O)(=O)O)(C(=O)NCC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C24H25FN4O5S/c1-24(15-35(32,33)34,18-6-8-19(25)9-7-18)23(31)28-14-21(26)16-2-4-17(5-3-16)22(30)29-20-10-12-27-13-11-20/h2-13,21H,14-15,26H2,1H3,(H,28,31)(H,27,29,30)(H,32,33,34)
• InChIKey: BANXNQQSIPOMGT-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 151.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?

The IUPAC name of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid (CID 174566008) is 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?

The canonical SMILES for 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid is CC(CS(=O)(=O)O)(C(=O)NCC(N)c1ccc(C(=O)Nc2ccncc2)cc1)c1ccc(F)cc1.

What is the InChIKey of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?

The InChIKey is BANXNQQSIPOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5S/c1-24(15-35(32,33)34,18-6-8-19(25)9-7-18)23(31)28-14-21(26)16-2-4-17(5-3-16)22(30)29-20-10-12-27-13-11-20/h2-13,21H,14-15,26H2,1H3,(H,28,31)(H,27,29,30)(H,32,33,34).

What are the key properties of 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid?

3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid has a molecular weight of 500.55 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-2-[4-(pyridin-4-ylcarbamoyl)phenyl]ethyl]amino]-2-(4-fluorophenyl)-2-methyl-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 174566008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).