5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C124H99F10N19O21S2 — CID 157253846

About 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 157253846) has the molecular formula C124H99F10N19O21S2 and a molecular weight of 2445.38 g/mol. Its IUPAC name is 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 157253846
• Molecular Formula: C124H99F10N19O21S2
• Molecular Weight: 2445.38 g/mol
• Exact Mass: 2443.65
• IUPAC Name: 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C#N)cc3)C2c2ccc(C(C)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C#N)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(N(C)C)nc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(S(C)(=O)=O)cc3)C2c2ccc(C(C)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(S(C)(=O)=O)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
• InChI: InChI=1S/C26H27N5O3.C25H18F2N4O3.C25H21F2N3O5S.C24H15F3N4O4.C24H18F3N3O6S/c1-15(2)17-7-9-18(10-8-17)24(32)22-23(19-11-13-20(27-14-19)30(4)5)31(26(34)25(22)33)21-12-6-16(3)28-29-21;1-14-3-12-19(30-29-14)31-21(16-8-10-18(11-9-16)25(2,26)27)20(23(33)24(31)34)22(32)17-6-4-15(13-28)5-7-17;1-14-4-13-19(29-28-14)30-21(15-5-9-17(10-6-15)25(2,26)27)20(23(32)24(30)33)22(31)16-7-11-18(12-8-16)36(3,34)35;1-13-2-11-18(30-29-13)31-20(15-7-9-17(10-8-15)35-24(25,26)27)19(22(33)23(31)34)21(32)16-5-3-14(12-28)4-6-16;1-13-3-12-18(29-28-13)30-20(14-4-8-16(9-5-14)36-24(25,26)27)19(22(32)23(30)33)21(31)15-6-10-17(11-7-15)37(2,34)35/h6-15,23,32H,1-5H3;3-12,21,32H,1-2H3;4-13,21,31H,1-3H3;2-11,20,32H,1H3;3-12,20,31H,1-2H3
• InChIKey: VGGCXJRLJPTFDE-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 567.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.38
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

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 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 157253846) is 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C#N)cc3)C2c2ccc(C(C)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C#N)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(C(C)C)cc3)C2c2ccc(N(C)C)nc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(S(C)(=O)=O)cc3)C2c2ccc(C(C)(F)F)cc2)nn1.Cc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(S(C)(=O)=O)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.

What is the InChIKey of 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is VGGCXJRLJPTFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C25H18F2N4O3.C25H21F2N3O5S.C24H15F3N4O4.C24H18F3N3O6S/c1-15(2)17-7-9-18(10-8-17)24(32)22-23(19-11-13-20(27-14-19)30(4)5)31(26(34)25(22)33)21-12-6-16(3)28-29-21;1-14-3-12-19(30-29-14)31-21(16-8-10-18(11-9-16)25(2,26)27)20(23(33)24(31)34)22(32)17-6-4-15(13-28)5-7-17;1-14-4-13-19(29-28-14)30-21(15-5-9-17(10-6-15)25(2,26)27)20(23(32)24(30)33)22(31)16-7-11-18(12-8-16)36(3,34)35;1-13-2-11-18(30-29-13)31-20(15-7-9-17(10-8-15)35-24(25,26)27)19(22(33)23(31)34)21(32)16-5-3-14(12-28)4-6-16;1-13-3-12-18(29-28-13)30-20(14-4-8-16(9-5-14)36-24(25,26)27)19(22(32)23(30)33)21(31)15-6-10-17(11-7-15)37(2,34)35/h6-15,23,32H,1-5H3;3-12,21,32H,1-2H3;4-13,21,31H,1-3H3;2-11,20,32H,1H3;3-12,20,31H,1-2H3.

What are the key properties of 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 2445.38 g/mol, XLogP of 20.21, 23 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,1-difluoroethyl)phenyl]-4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[[2-[4-(1,1-difluoroethyl)phenyl]-1-(6-methylpyridazin-3-yl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]benzonitrile;5-[6-(dimethylamino)-3-pyridinyl]-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[hydroxy-[1-(6-methylpyridazin-3-yl)-4,5-dioxo-2-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-ylidene]methyl]benzonitrile;4-[hydroxy-(4-methylsulfonylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 157253846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).