2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride

C49H52ClF9N12O11S — CID 159262636

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride
SMILESCl.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCNCC5)c4)c3C2=O)C(=O)N1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H25F3N6O4.C22H24N6O4.C3H2F6O3S.ClH/c25-24(26,27)13-31-8-6-15(7-9-31)32-12-14(11-29-32)10-28-17-3-1-2-16-20(17)23(37)33(22(16)36)18-4-5-19(34)30-21(18)35;29-18-5-4-17(20(30)26-18)28-21(31)15-2-1-3-16(19(15)22(28)32)24-10-13-11-25-27(12-13)14-6-8-23-9-7-14;4-2(5,6)1-12-13(10,11)3(7,8)9;/h1-3,11-12,15,18,28H,4-10,13H2,(H,30,34,35);1-3,11-12,14,17,23-24H,4-10H2,(H,26,29,30);1H2;1H
InChIKeyFKFBQJYUPKDQKM-UHFFFAOYSA-N
MW1223.53 g/mol
LogP4.75
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride

2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride (PubChem CID 159262636) has the molecular formula C49H52ClF9N12O11S and a molecular weight of 1223.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride
PubChem CID159262636
Molecular FormulaC49H52ClF9N12O11S
Molecular Weight1223.53 g/mol
Exact Mass1222.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride
SMILESCl.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCNCC5)c4)c3C2=O)C(=O)N1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H25F3N6O4.C22H24N6O4.C3H2F6O3S.ClH/c25-24(26,27)13-31-8-6-15(7-9-31)32-12-14(11-29-32)10-28-17-3-1-2-16-20(17)23(37)33(22(16)36)18-4-5-19(34)30-21(18)35;29-18-5-4-17(20(30)26-18)28-21(31)15-2-1-3-16(19(15)22(28)32)24-10-13-11-25-27(12-13)14-6-8-23-9-7-14;4-2(5,6)1-12-13(10,11)3(7,8)9;/h1-3,11-12,15,18,28H,4-10,13H2,(H,30,34,35);1-3,11-12,14,17,23-24H,4-10H2,(H,26,29,30);1H2;1H
InChIKeyFKFBQJYUPKDQKM-UHFFFAOYSA-N
XLogP4.75
TPSA285.44 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.53
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride (CID 159262636) is 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride is Cl.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCN(CC(F)(F)F)CC5)c4)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(C5CCNCC5)c4)c3C2=O)C(=O)N1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride?
The InChIKey is FKFBQJYUPKDQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4.C22H24N6O4.C3H2F6O3S.ClH/c25-24(26,27)13-31-8-6-15(7-9-31)32-12-14(11-29-32)10-28-17-3-1-2-16-20(17)23(37)33(22(16)36)18-4-5-19(34)30-21(18)35;29-18-5-4-17(20(30)26-18)28-21(31)15-2-1-3-16(19(15)22(28)32)24-10-13-11-25-27(12-13)14-6-8-23-9-7-14;4-2(5,6)1-12-13(10,11)3(7,8)9;/h1-3,11-12,15,18,28H,4-10,13H2,(H,30,34,35);1-3,11-12,14,17,23-24H,4-10H2,(H,26,29,30);1H2;1H.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride?
2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride has a molecular weight of 1223.53 g/mol, XLogP of 4.75, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[(1-piperidin-4-ylpyrazol-4-yl)methylamino]isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyrazol-4-yl]methylamino]isoindole-1,3-dione;2,2,2-trifluoroethyl trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 159262636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).