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

C48H49F2N9O6S — CID 156505681

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505681) has the molecular formula C48H49F2N9O6S and a molecular weight of 918.04 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156505681
• Molecular Formula: C48H49F2N9O6S
• Molecular Weight: 918.04 g/mol
• Exact Mass: 917.35
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CC[C@H](Nc2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C48H49F2N9O6S/c49-37-23-30(22-35-36(37)25-59(47(35)64)44(46(63)55-48-51-15-21-66-48)43-40-2-1-16-58(40)27-52-43)28-3-6-32(7-4-28)65-33-13-19-57(20-14-33)42(61)26-56-17-11-29(12-18-56)34-8-5-31(24-38(34)50)53-39-9-10-41(60)54-45(39)62/h3-8,15,21-24,27,29,33,39,44,53H,1-2,9-14,16-20,25-26H2,(H,51,55,63)(H,54,60,62)/t39-,44?/m0/s1
• InChIKey: GHVGKQDFVHOHDX-BNABKKBVSA-N
• XLogP: 6.03
• TPSA: 171.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.04
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505681) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

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

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CC[C@H](Nc2ccc(C3CCN(CC(=O)N4CCC(Oc5ccc(-c6cc(F)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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is GHVGKQDFVHOHDX-BNABKKBVSA-N. The full InChI is InChI=1S/C48H49F2N9O6S/c49-37-23-30(22-35-36(37)25-59(47(35)64)44(46(63)55-48-51-15-21-66-48)43-40-2-1-16-58(40)27-52-43)28-3-6-32(7-4-28)65-33-13-19-57(20-14-33)42(61)26-56-17-11-29(12-18-56)34-8-5-31(24-38(34)50)53-39-9-10-41(60)54-45(39)62/h3-8,15,21-24,27,29,33,39,44,53H,1-2,9-14,16-20,25-26H2,(H,51,55,63)(H,54,60,62)/t39-,44?/m0/s1.

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 918.04 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[1-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperidin-4-yl]oxyphenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).