2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide

C43H44FN11O5S — CID 177118068

About 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 177118068) has the molecular formula C43H44FN11O5S and a molecular weight of 845.96 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 177118068
• Molecular Formula: C43H44FN11O5S
• Molecular Weight: 845.96 g/mol
• Exact Mass: 845.32
• IUPAC Name: 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cn2)C(=O)N1
• InChI: InChI=1S/C43H44FN11O5S/c44-33-22-29(21-31-32(33)24-55(42(31)60)38(39-45-11-12-46-39)41(59)51-43-47-13-20-61-43)26-1-4-30(5-2-26)53-16-18-54(19-17-53)37(57)25-52-14-9-27(10-15-52)28-3-7-35(48-23-28)49-34-6-8-36(56)50-40(34)58/h1-5,7,11-13,20-23,27,34,38H,6,8-10,14-19,24-25H2,(H,45,46)(H,48,49)(H,47,51,59)(H,50,56,58)
• InChIKey: APPZJMWQQAIFJL-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 188.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.96
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 177118068) is 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(Nc2ccc(C3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cn2)C(=O)N1.

What is the InChIKey of 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is APPZJMWQQAIFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44FN11O5S/c44-33-22-29(21-31-32(33)24-55(42(31)60)38(39-45-11-12-46-39)41(59)51-43-47-13-20-61-43)26-1-4-30(5-2-26)53-16-18-54(19-17-53)37(57)25-52-14-9-27(10-15-52)28-3-7-35(48-23-28)49-34-6-8-36(56)50-40(34)58/h1-5,7,11-13,20-23,27,34,38H,6,8-10,14-19,24-25H2,(H,45,46)(H,48,49)(H,47,51,59)(H,50,56,58).

What are the key properties of 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 845.96 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(1H-imidazol-2-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 177118068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).