2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

C47H48ClFN10O6S — CID 156515693

About 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide

2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515693) has the molecular formula C47H48ClFN10O6S and a molecular weight of 935.48 g/mol. Its IUPAC name is 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156515693
• Molecular Formula: C47H48ClFN10O6S
• Molecular Weight: 935.48 g/mol
• Exact Mass: 934.32
• IUPAC Name: 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CCN(c5ccc(-c6cc(Cl)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C47H48ClFN10O6S/c48-34-23-29(22-32-33(34)26-59(45(32)64)42(44(63)54-46-50-13-21-66-46)41-38-2-1-14-58(38)27-51-41)28-3-6-31(7-4-28)55-17-19-57(20-18-55)40(61)25-47(65)11-15-56(16-12-47)37-9-5-30(24-35(37)49)52-36-8-10-39(60)53-43(36)62/h3-7,9,13,21-24,27,36,42,52,65H,1-2,8,10-12,14-20,25-26H2,(H,50,54,63)(H,53,60,62)/t36-,42?/m0/s1
• InChIKey: UCRKTQJDJRJUMS-VKPZIYMTSA-N
• XLogP: 5.37
• TPSA: 185.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 156515693) is 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CC[C@H](Nc2ccc(N3CCC(O)(CC(=O)N4CCN(c5ccc(-c6cc(Cl)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is UCRKTQJDJRJUMS-VKPZIYMTSA-N. The full InChI is InChI=1S/C47H48ClFN10O6S/c48-34-23-29(22-32-33(34)26-59(45(32)64)42(44(63)54-46-50-13-21-66-46)41-38-2-1-14-58(38)27-51-41)28-3-6-31(7-4-28)55-17-19-57(20-18-55)40(61)25-47(65)11-15-56(16-12-47)37-9-5-30(24-35(37)49)52-36-8-10-39(60)53-43(36)62/h3-7,9,13,21-24,27,36,42,52,65H,1-2,8,10-12,14-20,25-26H2,(H,50,54,63)(H,53,60,62)/t36-,42?/m0/s1.

What are the key properties of 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide?

2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 935.48 g/mol, XLogP of 5.37, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-5-[4-[4-[2-[1-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]piperazin-1-yl]phenyl]-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).