(4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile

C98H99F2N33O6S — CID 161172832

About (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile

(4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile (PubChem CID 161172832) has the molecular formula C98H99F2N33O6S and a molecular weight of 1905.16 g/mol. Its IUPAC name is (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile
• PubChem CID: 161172832
• Molecular Formula: C98H99F2N33O6S
• Molecular Weight: 1905.16 g/mol
• Exact Mass: 1903.81
• IUPAC Name: (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCN(Cc4cccc(C#N)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCN(S(=O)(=O)N(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(NC3CCC(F)(F)CC3)nc12
• InChI: InChI=1S/C29H27N9O.C23H23F2N7O.C23H27N9O3S.C23H22N8O/c1-20-23(16-26(39)32-20)15-24-18-31-38-27(24)34-28(35-29(38)33-25-8-3-2-4-9-25)37-12-10-36(11-13-37)19-22-7-5-6-21(14-22)17-30;1-14-15(12-19(33)27-14)11-16-13-26-32-20(16)30-21(28-18-7-9-23(24,25)10-8-18)31-22(32)29-17-5-3-2-4-6-17;1-16-17(14-20(33)25-16)13-18-15-24-32-21(18)27-22(28-23(32)26-19-7-5-4-6-8-19)30-9-11-31(12-10-30)36(34,35)29(2)3;1-15-17(12-20(32)26-15)11-18-14-25-31-21(18)28-22(30-9-7-16(13-24)8-10-30)29-23(31)27-19-5-3-2-4-6-19/h2-9,14-15,18H,1,10-13,16,19H2,(H,32,39)(H,33,34,35);2-6,11,13,18H,1,7-10,12H2,(H,27,33)(H2,28,29,30,31);4-8,13,15H,1,9-12,14H2,2-3H3,(H,25,33)(H,26,27,28);2-6,11,14,16H,1,7-10,12H2,(H,26,32)(H,27,28,29)/b23-15+;15-11+;17-13+;17-11+
• InChIKey: URKKGGQRAJXKOJ-BHPHAMDDSA-N
• XLogP: 11.99
• TPSA: 450.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.16
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile?

The IUPAC name of (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile (CID 161172832) is (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile.

What is the SMILES notation for (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile?

The canonical SMILES for (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile is C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCN(Cc4cccc(C#N)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCN(S(=O)(=O)N(C)C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(NC3CCC(F)(F)CC3)nc12.

What is the InChIKey of (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile?

The InChIKey is URKKGGQRAJXKOJ-BHPHAMDDSA-N. The full InChI is InChI=1S/C29H27N9O.C23H23F2N7O.C23H27N9O3S.C23H22N8O/c1-20-23(16-26(39)32-20)15-24-18-31-38-27(24)34-28(35-29(38)33-25-8-3-2-4-9-25)37-12-10-36(11-13-37)19-22-7-5-6-21(14-22)17-30;1-14-15(12-19(33)27-14)11-16-13-26-32-20(16)30-21(28-18-7-9-23(24,25)10-8-18)31-22(32)29-17-5-3-2-4-6-17;1-16-17(14-20(33)25-16)13-18-15-24-32-21(18)27-22(28-23(32)26-19-7-5-4-6-8-19)30-9-11-31(12-10-30)36(34,35)29(2)3;1-15-17(12-20(32)26-15)11-18-14-25-31-21(18)28-22(30-9-7-16(13-24)8-10-30)29-23(31)27-19-5-3-2-4-6-19/h2-9,14-15,18H,1,10-13,16,19H2,(H,32,39)(H,33,34,35);2-6,11,13,18H,1,7-10,12H2,(H,27,33)(H2,28,29,30,31);4-8,13,15H,1,9-12,14H2,2-3H3,(H,25,33)(H,26,27,28);2-6,11,14,16H,1,7-10,12H2,(H,26,32)(H,27,28,29)/b23-15+;15-11+;17-13+;17-11+.

What are the key properties of (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile?

(4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile has a molecular weight of 1905.16 g/mol, XLogP of 11.99, 21 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-anilino-2-[(4,4-difluorocyclohexyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-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-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]methyl]benzonitrile;1-[4-anilino-8-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 161172832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).