(3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile

C99H95F2N35O10S — CID 159525557

About (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile

(3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 159525557) has the molecular formula C99H95F2N35O10S and a molecular weight of 2005.15 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile
• PubChem CID: 159525557
• Molecular Formula: C99H95F2N35O10S
• Molecular Weight: 2005.15 g/mol
• Exact Mass: 2003.77
• IUPAC Name: (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile
• SMILES: CN(C)S(=O)(=O)N1CCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.N#Cc1cccc(CN2CCN(c3nc(Nc4ccccc4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)c1.N#Cc1cccnc1N1CCCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC4CCC(F)(F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C28H25N9O2.C27H24N10O2.C22H21F2N7O2.C22H25N9O4S/c29-16-19-5-4-6-20(13-19)18-35-9-11-36(12-10-35)27-33-25-22(14-21-15-24(38)32-26(21)39)17-30-37(25)28(34-27)31-23-7-2-1-3-8-23;28-16-18-6-4-9-29-23(18)35-10-5-11-36(13-12-35)26-33-24-20(14-19-15-22(38)32-25(19)39)17-30-37(24)27(34-26)31-21-7-2-1-3-8-21;23-22(24)8-6-16(7-9-22)26-20-29-18-14(10-13-11-17(32)28-19(13)33)12-25-31(18)21(30-20)27-15-4-2-1-3-5-15;1-28(2)36(34,35)30-10-8-29(9-11-30)21-26-19-16(12-15-13-18(32)25-20(15)33)14-23-31(19)22(27-21)24-17-6-4-3-5-7-17/h1-8,13-14,17H,9-12,15,18H2,(H,31,33,34)(H,32,38,39);1-4,6-9,14,17H,5,10-13,15H2,(H,31,33,34)(H,32,38,39);1-5,10,12,16H,6-9,11H2,(H,28,32,33)(H2,26,27,29,30);3-7,12,14H,8-11,13H2,1-2H3,(H,24,26,27)(H,25,32,33)/b21-14+;19-14+;13-10+;15-12+
• InChIKey: MCIJZWMOSIFXGE-VNDQLBSTSA-N
• XLogP: 8.29
• TPSA: 534.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 39
• Rotatable Bonds: 22
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.15
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile?

The IUPAC name of (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile (CID 159525557) is (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile.

What is the SMILES notation for (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile?

The canonical SMILES for (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile is CN(C)S(=O)(=O)N1CCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.N#Cc1cccc(CN2CCN(c3nc(Nc4ccccc4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)c1.N#Cc1cccnc1N1CCCN(c2nc(Nc3ccccc3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC4CCC(F)(F)CC4)nc23)C(=O)N1.

What is the InChIKey of (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile?

The InChIKey is MCIJZWMOSIFXGE-VNDQLBSTSA-N. The full InChI is InChI=1S/C28H25N9O2.C27H24N10O2.C22H21F2N7O2.C22H25N9O4S/c29-16-19-5-4-6-20(13-19)18-35-9-11-36(12-10-35)27-33-25-22(14-21-15-24(38)32-26(21)39)17-30-37(25)28(34-27)31-23-7-2-1-3-8-23;28-16-18-6-4-9-29-23(18)35-10-5-11-36(13-12-35)26-33-24-20(14-19-15-22(38)32-25(19)39)17-30-37(24)27(34-26)31-21-7-2-1-3-8-21;23-22(24)8-6-16(7-9-22)26-20-29-18-14(10-13-11-17(32)28-19(13)33)12-25-31(18)21(30-20)27-15-4-2-1-3-5-15;1-28(2)36(34,35)30-10-8-29(9-11-30)21-26-19-16(12-15-13-18(32)25-20(15)33)14-23-31(19)22(27-21)24-17-6-4-3-5-7-17/h1-8,13-14,17H,9-12,15,18H2,(H,31,33,34)(H,32,38,39);1-4,6-9,14,17H,5,10-13,15H2,(H,31,33,34)(H,32,38,39);1-5,10,12,16H,6-9,11H2,(H,28,32,33)(H2,26,27,29,30);3-7,12,14H,8-11,13H2,1-2H3,(H,24,26,27)(H,25,32,33)/b21-14+;19-14+;13-10+;15-12+.

What are the key properties of (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile?

(3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 2005.15 g/mol, XLogP of 8.29, 22 rotatable bonds, 9 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;2-[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile;4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide;3-[[4-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 159525557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).