2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C49H50F2N10O6S — CID 171579166

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 171579166) has the molecular formula C49H50F2N10O6S and a molecular weight of 945.07 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 171579166
• Molecular Formula: C49H50F2N10O6S
• Molecular Weight: 945.07 g/mol
• Exact Mass: 944.36
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C1CCN(c2ccc(N3CCC(O)(CC(=O)N4CCC5(CC4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C49H50F2N10O6S/c50-36-23-31(22-34-35(36)26-61(45(34)65)43(44(64)55-46-52-14-21-68-46)42-39-2-1-15-58(39)29-53-42)30-3-5-32(6-4-30)59-27-48(28-59)10-17-57(18-11-48)41(63)25-49(67)12-19-56(20-13-49)38-8-7-33(24-37(38)51)60-16-9-40(62)54-47(60)66/h3-8,14,21-24,29,43,67H,1-2,9-13,15-20,25-28H2,(H,52,55,64)(H,54,62,66)
• InChIKey: BHFXKFUAIBUTDK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 176.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.07
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 171579166) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C1CCN(c2ccc(N3CCC(O)(CC(=O)N4CCC5(CC4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6nccs6)c6ncn8c6CCC8)C7)cc4)C5)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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is BHFXKFUAIBUTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50F2N10O6S/c50-36-23-31(22-34-35(36)26-61(45(34)65)43(44(64)55-46-52-14-21-68-46)42-39-2-1-15-58(39)29-53-42)30-3-5-32(6-4-30)59-27-48(28-59)10-17-57(18-11-48)41(63)25-49(67)12-19-56(20-13-49)38-8-7-33(24-37(38)51)60-16-9-40(62)54-47(60)66/h3-8,14,21-24,29,43,67H,1-2,9-13,15-20,25-28H2,(H,52,55,64)(H,54,62,66).

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 945.07 g/mol, XLogP of 5.86, 10 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-[7-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]-4-hydroxypiperidin-4-yl]acetyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 171579166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).