3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid

C26H20F3N3O5S — CID 170271431

About 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid

3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid (PubChem CID 170271431) has the molecular formula C26H20F3N3O5S and a molecular weight of 543.52 g/mol. Its IUPAC name is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid
• PubChem CID: 170271431
• Molecular Formula: C26H20F3N3O5S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.11
• IUPAC Name: 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid
• SMILES: Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3=S=O)C(=O)O)cc2)c(=O)n1C
• InChI: InChI=1S/C26H20F3N3O5S/c1-13-11-17(26(27,28)29)20(24(34)32(13)2)15-9-7-14(8-10-15)12-19(25(35)36)31-23(33)21-22(38-37)16-5-3-4-6-18(16)30-21/h3-11,19H,12H2,1-2H3,(H,31,33)(H,35,36)
• InChIKey: OITYVKWEPPGMAJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 117.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid (CID 170271431) is 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(CC(NC(=O)C3=Nc4ccccc4C3=S=O)C(=O)O)cc2)c(=O)n1C.

What is the InChIKey of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid?

The InChIKey is OITYVKWEPPGMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5S/c1-13-11-17(26(27,28)29)20(24(34)32(13)2)15-9-7-14(8-10-15)12-19(25(35)36)31-23(33)21-22(38-37)16-5-3-4-6-18(16)30-21/h3-11,19H,12H2,1-2H3,(H,31,33)(H,35,36).

What are the key properties of 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid?

3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 543.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(3-sulfinylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 170271431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).