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

C90H80ClF4N29O4 — CID 157243752

About 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157243752) has the molecular formula C90H80ClF4N29O4 and a molecular weight of 1743.27 g/mol. Its IUPAC name is 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157243752
• Molecular Formula: C90H80ClF4N29O4
• Molecular Weight: 1743.27 g/mol
• Exact Mass: 1741.66
• IUPAC Name: 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(C)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(F)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(c4cccc(C#N)c4)CC3)nc12
• InChI: InChI=1S/C29H26N8O.C21H20FN7O.C20H17ClFN7O.C20H17F2N7O/c1-19-23(16-26(38)32-19)15-24-18-31-37-27(24)34-28(35-29(37)33-25-8-3-2-4-9-25)36-12-10-21(11-13-36)22-7-5-6-20(14-22)17-30;1-11-3-6-16(22)17(7-11)26-20-27-19-14(8-13-9-18(30)24-12(13)2)10-23-29(19)21(28-20)25-15-4-5-15;2*1-10-11(7-17(30)24-10)6-12-9-23-29-18(12)27-19(28-20(29)25-14-3-4-14)26-16-8-13(21)2-5-15(16)22/h2-9,14-15,18,21H,1,10-13,16H2,(H,32,38)(H,33,34,35);3,6-8,10,15H,2,4-5,9H2,1H3,(H,24,30)(H2,25,26,27,28);2*2,5-6,8-9,14H,1,3-4,7H2,(H,24,30)(H2,25,26,27,28)/b23-15+;13-8+;2*11-6+
• InChIKey: AVMYERZBFHSNMC-OMJMEQQISA-N
• XLogP: 14.64
• TPSA: 399.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.27
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157243752) is 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(C)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(Cl)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)nc(Nc3cc(F)ccc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(c4cccc(C#N)c4)CC3)nc12.

What is the InChIKey of 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is AVMYERZBFHSNMC-OMJMEQQISA-N. The full InChI is InChI=1S/C29H26N8O.C21H20FN7O.C20H17ClFN7O.C20H17F2N7O/c1-19-23(16-26(38)32-19)15-24-18-31-37-27(24)34-28(35-29(37)33-25-8-3-2-4-9-25)36-12-10-21(11-13-36)22-7-5-6-20(14-22)17-30;1-11-3-6-16(22)17(7-11)26-20-27-19-14(8-13-9-18(30)24-12(13)2)10-23-29(19)21(28-20)25-15-4-5-15;2*1-10-11(7-17(30)24-10)6-12-9-23-29-18(12)27-19(28-20(29)25-14-3-4-14)26-16-8-13(21)2-5-15(16)22/h2-9,14-15,18,21H,1,10-13,16H2,(H,32,38)(H,33,34,35);3,6-8,10,15H,2,4-5,9H2,1H3,(H,24,30)(H2,25,26,27,28);2*2,5-6,8-9,14H,1,3-4,7H2,(H,24,30)(H2,25,26,27,28)/b23-15+;13-8+;2*11-6+.

What are the key properties of 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?

3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 1743.27 g/mol, XLogP of 14.64, 20 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-4-yl]benzonitrile;(4E)-4-[[2-(5-chloro-2-fluoroanilino)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2,5-difluoroanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[4-(cyclopropylamino)-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157243752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).