4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate

C45H38F12N12O13S — CID 161371067

IUPAC4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(CC(F)(F)F)c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.O=Cc1cnn(CC(F)(F)F)c1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16F3N5O4.C13H11N3O4.C6H5F3N2O.C4H4N2O.C3H2F6O3S/c20-19(21,22)9-26-8-10(7-24-26)6-23-12-3-1-2-11-15(12)18(31)27(17(11)30)13-4-5-14(28)25-16(13)29;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;7-6(8,9)4-11-2-5(3-12)1-10-11;7-3-4-1-5-6-2-4;4-2(5,6)1-12-13(10,11)3(7,8)9/h1-3,7-8,13,23H,4-6,9H2,(H,25,28,29);1-3,8H,4-5,14H2,(H,15,17,18);1-3H,4H2;1-3H,(H,5,6);1H2
InChIKeyVQLRUEFXGCWCHH-UHFFFAOYSA-N
MW1214.91 g/mol
LogP4.02
Rot. Bonds11

About 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate (PubChem CID 161371067) has the molecular formula C45H38F12N12O13S and a molecular weight of 1214.91 g/mol. Its IUPAC name is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate
PubChem CID161371067
Molecular FormulaC45H38F12N12O13S
Molecular Weight1214.91 g/mol
Exact Mass1214.22
IUPAC Name4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate
SMILESNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(CC(F)(F)F)c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.O=Cc1cnn(CC(F)(F)F)c1.O=S(=O)(OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H16F3N5O4.C13H11N3O4.C6H5F3N2O.C4H4N2O.C3H2F6O3S/c20-19(21,22)9-26-8-10(7-24-26)6-23-12-3-1-2-11-15(12)18(31)27(17(11)30)13-4-5-14(28)25-16(13)29;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;7-6(8,9)4-11-2-5(3-12)1-10-11;7-3-4-1-5-6-2-4;4-2(5,6)1-12-13(10,11)3(7,8)9/h1-3,7-8,13,23H,4-6,9H2,(H,25,28,29);1-3,8H,4-5,14H2,(H,15,17,18);1-3H,4H2;1-3H,(H,5,6);1H2
InChIKeyVQLRUEFXGCWCHH-UHFFFAOYSA-N
XLogP4.02
TPSA346.98 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.91
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The IUPAC name of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate (CID 161371067) is 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate.
What is the SMILES notation for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The canonical SMILES for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate is Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCc4cnn(CC(F)(F)F)c4)c3C2=O)C(=O)N1.O=Cc1cn[nH]c1.O=Cc1cnn(CC(F)(F)F)c1.O=S(=O)(OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate?
The InChIKey is VQLRUEFXGCWCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4.C13H11N3O4.C6H5F3N2O.C4H4N2O.C3H2F6O3S/c20-19(21,22)9-26-8-10(7-24-26)6-23-12-3-1-2-11-15(12)18(31)27(17(11)30)13-4-5-14(28)25-16(13)29;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;7-6(8,9)4-11-2-5(3-12)1-10-11;7-3-4-1-5-6-2-4;4-2(5,6)1-12-13(10,11)3(7,8)9/h1-3,7-8,13,23H,4-6,9H2,(H,25,28,29);1-3,8H,4-5,14H2,(H,15,17,18);1-3H,4H2;1-3H,(H,5,6);1H2.
What are the key properties of 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate?
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate has a molecular weight of 1214.91 g/mol, XLogP of 4.02, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]isoindole-1,3-dione;1H-pyrazole-4-carbaldehyde;1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde;2,2,2-trifluoroethyl trifluoromethanesulfonate is sourced from PubChem (CID 161371067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).