4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

C28H32F2N3O5S2- — CID 150620557

About 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine

4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (PubChem CID 150620557) has the molecular formula C28H32F2N3O5S2- and a molecular weight of 592.71 g/mol. Its IUPAC name is 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
• PubChem CID: 150620557
• Molecular Formula: C28H32F2N3O5S2-
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.18
• IUPAC Name: 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
• SMILES: CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])c(F)cc1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C28H33F2N3O5S2/c1-6-25(32-39(36)28(2,3)4)21-15-26(34)33(5)16-23(21)20-13-18(11-12-31-40(37)38)24(30)14-22(20)27(35)17-7-9-19(29)10-8-17/h7-10,13-16,25,31-32H,6,11-12H2,1-5H3,(H,37,38)/p-1/t25-,39-/m0/s1
• InChIKey: LOQXWAWEQMWZOZ-ZHQHWHAXSA-M
• XLogP: 3.99
• TPSA: 120.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

The IUPAC name of 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine (CID 150620557) is 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine.

What is the SMILES notation for 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

The canonical SMILES for 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CCNS(=O)[O-])c(F)cc1C(=O)c1ccc(F)cc1.

What is the InChIKey of 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

The InChIKey is LOQXWAWEQMWZOZ-ZHQHWHAXSA-M. The full InChI is InChI=1S/C28H33F2N3O5S2/c1-6-25(32-39(36)28(2,3)4)21-15-26(34)33(5)16-23(21)20-13-18(11-12-31-40(37)38)24(30)14-22(20)27(35)17-7-9-19(29)10-8-17/h7-10,13-16,25,31-32H,6,11-12H2,1-5H3,(H,37,38)/p-1/t25-,39-/m0/s1.

What are the key properties of 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine?

4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine has a molecular weight of 592.71 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine is sourced from PubChem (CID 150620557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).