3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde

C108H122BrF3N20O23 — CID 167554972

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 167554972) has the molecular formula C108H122BrF3N20O23 and a molecular weight of 2205.18 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 167554972
• Molecular Formula: C108H122BrF3N20O23
• Molecular Weight: 2205.18 g/mol
• Exact Mass: 2202.81
• IUPAC Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)CCN2CCN(c3ccc(CNC(=O)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)CC1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=CC(F)(F)F
• InChI: InChI=1S/C53H59N11O7.C19H23N3O5.C15H15N3O5.C13H13N3O3.C6H11BrO2.C2HF3O/c54-50(68)48-49(36-11-15-39(16-12-36)71-38-5-2-1-3-6-38)59-64-43(19-23-55-51(48)64)35-20-25-62(26-21-35)47(67)22-24-60-27-29-61(30-28-60)37-13-9-34(10-14-37)31-57-46(66)32-56-42-8-4-7-40-41(42)33-63(53(40)70)44-17-18-45(65)58-52(44)69;1-19(2,3)27-16(24)9-20-13-6-4-5-11-12(13)10-22(18(11)26)14-7-8-15(23)21-17(14)25;19-12-5-4-11(14(22)17-12)18-7-9-8(15(18)23)2-1-3-10(9)16-6-13(20)21;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6/h1-16,35,43-44,55-56H,17-33H2,(H2,54,68)(H,57,66)(H,58,65,69);4-6,14,20H,7-10H2,1-3H3,(H,21,23,25);1-3,11,16H,4-7H2,(H,20,21)(H,17,19,22);1-3,10H,4-6,14H2,(H,15,17,18);4H2,1-3H3;1H/t43-,44?;;;;;/m0...../s1
• InChIKey: CWUXLQHREDJWTH-JXMCCBLASA-N
• XLogP: 8.38
• TPSA: 573.06 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.18
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde (CID 167554972) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)CCN2CCN(c3ccc(CNC(=O)CNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)CC1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(O)CNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=CC(F)(F)F.

What is the InChIKey of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is CWUXLQHREDJWTH-JXMCCBLASA-N. The full InChI is InChI=1S/C53H59N11O7.C19H23N3O5.C15H15N3O5.C13H13N3O3.C6H11BrO2.C2HF3O/c54-50(68)48-49(36-11-15-39(16-12-36)71-38-5-2-1-3-6-38)59-64-43(19-23-55-51(48)64)35-20-25-62(26-21-35)47(67)22-24-60-27-29-61(30-28-60)37-13-9-34(10-14-37)31-57-46(66)32-56-42-8-4-7-40-41(42)33-63(53(40)70)44-17-18-45(65)58-52(44)69;1-19(2,3)27-16(24)9-20-13-6-4-5-11-12(13)10-22(18(11)26)14-7-8-15(23)21-17(14)25;19-12-5-4-11(14(22)17-12)18-7-9-8(15(18)23)2-1-3-10(9)16-6-13(20)21;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6/h1-16,35,43-44,55-56H,17-33H2,(H2,54,68)(H,57,66)(H,58,65,69);4-6,14,20H,7-10H2,1-3H3,(H,21,23,25);1-3,11,16H,4-7H2,(H,20,21)(H,17,19,22);1-3,10H,4-6,14H2,(H,15,17,18);4H2,1-3H3;1H/t43-,44?;;;;;/m0...../s1.

What are the key properties of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde?

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 2205.18 g/mol, XLogP of 8.38, 25 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;tert-butyl 2-bromoacetate;tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetate;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetic acid;(7S)-7-[1-[3-[4-[4-[[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]amino]methyl]phenyl]piperazin-1-yl]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167554972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).