(3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C89H78ClF4N29O8 — CID 160677556

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 160677556) has the molecular formula C89H78ClF4N29O8 and a molecular weight of 1793.24 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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 160677556
• Molecular Formula: C89H78ClF4N29O8
• Molecular Weight: 1793.24 g/mol
• Exact Mass: 1791.62
• 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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1ccc(F)c(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.N#Cc1cccc(C2CCN(c3nc(Nc4ccccc4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC4CCC(F)(F)CC4)nc23)C(=O)N1
• InChI: InChI=1S/C28H24N8O2.C22H21F2N7O2.C20H18FN7O2.C19H15ClFN7O2/c29-16-18-5-4-6-20(13-18)19-9-11-35(12-10-19)27-33-25-22(14-21-15-24(37)32-26(21)38)17-30-36(25)28(34-27)31-23-7-2-1-3-8-23;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;1-10-2-5-14(21)15(6-10)24-19-26-17-12(7-11-8-16(29)25-18(11)30)9-22-28(17)20(27-19)23-13-3-4-13;20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1-8,13-14,17,19H,9-12,15H2,(H,31,33,34)(H,32,37,38);1-5,10,12,16H,6-9,11H2,(H,28,32,33)(H2,26,27,29,30);2,5-7,9,13H,3-4,8H2,1H3,(H,25,29,30)(H2,23,24,26,27);1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b21-14+;13-10+;11-7+;9-5+
• InChIKey: RNSKCSYPWPBIOX-OCMXNYHTSA-N
• XLogP: 11.83
• TPSA: 468.24 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1793.24
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 160677556) 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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is Cc1ccc(F)c(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.N#Cc1cccc(C2CCN(c3nc(Nc4ccccc4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)CC2)c1.O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cc(Cl)ccc4F)nc23)C(=O)N1.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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is RNSKCSYPWPBIOX-OCMXNYHTSA-N. The full InChI is InChI=1S/C28H24N8O2.C22H21F2N7O2.C20H18FN7O2.C19H15ClFN7O2/c29-16-18-5-4-6-20(13-18)19-9-11-35(12-10-19)27-33-25-22(14-21-15-24(37)32-26(21)38)17-30-36(25)28(34-27)31-23-7-2-1-3-8-23;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;1-10-2-5-14(21)15(6-10)24-19-26-17-12(7-11-8-16(29)25-18(11)30)9-22-28(17)20(27-19)23-13-3-4-13;20-11-1-4-13(21)14(7-11)24-18-26-16-10(5-9-6-15(29)25-17(9)30)8-22-28(16)19(27-18)23-12-2-3-12/h1-8,13-14,17,19H,9-12,15H2,(H,31,33,34)(H,32,37,38);1-5,10,12,16H,6-9,11H2,(H,28,32,33)(H2,26,27,29,30);2,5-7,9,13H,3-4,8H2,1H3,(H,25,29,30)(H2,23,24,26,27);1,4-5,7-8,12H,2-3,6H2,(H,25,29,30)(H2,23,24,26,27)/b21-14+;13-10+;11-7+;9-5+.

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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1793.24 g/mol, XLogP of 11.83, 20 rotatable bonds, 11 hydrogen bond donors, and 33 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;3-[1-[4-anilino-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(3E)-3-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 160677556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).