2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride

C30H26ClFN6O2S — CID 178117713

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride (PubChem CID 178117713) has the molecular formula C30H26ClFN6O2S and a molecular weight of 589.10 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 178117713
• Molecular Formula: C30H26ClFN6O2S
• Molecular Weight: 589.10 g/mol
• Exact Mass: 588.15
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride
• SMILES: Cl.O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc4c(c3)CCNC4)cc2C1=O
• InChI: InChI=1S/C30H25FN6O2S.ClH/c31-24-14-19(4-3-18-5-6-21-15-32-8-7-20(21)12-18)13-22-23(24)16-37(29(22)39)27(28(38)35-30-33-9-11-40-30)26-25-2-1-10-36(25)17-34-26;/h5-6,9,11-14,17,27,32H,1-2,7-8,10,15-16H2,(H,33,35,38);1H
• InChIKey: AJPKYAKRFQBLCE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.10
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride (CID 178117713) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride is Cl.O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(C#Cc3ccc4c(c3)CCNC4)cc2C1=O.

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?

The InChIKey is AJPKYAKRFQBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2S.ClH/c31-24-14-19(4-3-18-5-6-21-15-32-8-7-20(21)12-18)13-22-23(24)16-37(29(22)39)27(28(38)35-30-33-9-11-40-30)26-25-2-1-10-36(25)17-34-26;/h5-6,9,11-14,17,27,32H,1-2,7-8,10,15-16H2,(H,33,35,38);1H.

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride has a molecular weight of 589.10 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[7-fluoro-3-oxo-5-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 178117713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).