2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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

C45H45FN12O5S — CID 177118071

About 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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 177118071) has the molecular formula C45H45FN12O5S and a molecular weight of 885.00 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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: 177118071
• Molecular Formula: C45H45FN12O5S
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.33
• IUPAC Name: 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C45H45FN12O5S/c1-53-36-24-30(6-7-31(36)39(52-53)32-8-9-37(59)50-42(32)61)56-15-13-54(14-16-56)26-38(60)57-19-17-55(18-20-57)29-4-2-27(3-5-29)28-22-33-34(35(46)23-28)25-58(44(33)63)40(41-47-10-11-48-41)43(62)51-45-49-12-21-64-45/h2-7,10-12,21-24,32,40H,8-9,13-20,25-26H2,1H3,(H,47,48)(H,49,51,62)(H,50,59,61)
• InChIKey: PNMLLODMPCZVKA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 185.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.00
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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 177118071) is 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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 Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncc[nH]6)C7)cc5)CC4)CC3)cc21.

What is the InChIKey of 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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 PNMLLODMPCZVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN12O5S/c1-53-36-24-30(6-7-31(36)39(52-53)32-8-9-37(59)50-42(32)61)56-15-13-54(14-16-56)26-38(60)57-19-17-55(18-20-57)29-4-2-27(3-5-29)28-22-33-34(35(46)23-28)25-58(44(33)63)40(41-47-10-11-48-41)43(62)51-45-49-12-21-64-45/h2-7,10-12,21-24,32,40H,8-9,13-20,25-26H2,1H3,(H,47,48)(H,49,51,62)(H,50,59,61).

What are the key properties of 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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 885.00 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-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 177118071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).