(5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C104H92F9N13O14 — CID 158578623

About (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 158578623) has the molecular formula C104H92F9N13O14 and a molecular weight of 1918.94 g/mol. Its IUPAC name is (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 158578623
• Molecular Formula: C104H92F9N13O14
• Molecular Weight: 1918.94 g/mol
• Exact Mass: 1917.67
• IUPAC Name: (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2C(=C(O)c3ccc(C(C)C)cc3)C(=O)C(=O)N2c2ccc(C)nn2)cn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@@H]2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)nn1
• InChI: InChI=1S/C26H22F3N3O4.2C26H22F3N3O3.C26H26N4O4/c1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)36-26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20;2*1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20;1-5-34-21-13-11-19(14-27-21)23-22(24(31)18-9-7-17(8-10-18)15(2)3)25(32)26(33)30(23)20-12-6-16(4)28-29-20/h4-14,22,33H,1-3H3;2*4-14,22,33H,1-3H3;6-15,23,31H,5H2,1-4H3/t3*22-;23-/m0101/s1
• InChIKey: BHLFYKPFAZUNON-NKGOAOKASA-N
• XLogP: 20.87
• TPSA: 364.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.94
LogP ≤ 5	20.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 158578623) is (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2C(=C(O)c3ccc(C(C)C)cc3)C(=O)C(=O)N2c2ccc(C)nn2)cn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@@H]2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)[C@H]2c2ccc(C(F)(F)F)cc2)nn1.

What is the InChIKey of (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is BHLFYKPFAZUNON-NKGOAOKASA-N. The full InChI is InChI=1S/C26H22F3N3O4.2C26H22F3N3O3.C26H26N4O4/c1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)36-26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20;2*1-14(2)16-5-7-18(8-6-16)23(33)21-22(17-9-11-19(12-10-17)26(27,28)29)32(25(35)24(21)34)20-13-4-15(3)30-31-20;1-5-34-21-13-11-19(14-27-21)23-22(24(31)18-9-7-17(8-10-18)15(2)3)25(32)26(33)30(23)20-12-6-16(4)28-29-20/h4-14,22,33H,1-3H3;2*4-14,22,33H,1-3H3;6-15,23,31H,5H2,1-4H3/t3*22-;23-/m0101/s1.

What are the key properties of (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 1918.94 g/mol, XLogP of 20.87, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(6-ethoxy-3-pyridinyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;(5R)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione;(5S)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 158578623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).