2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C32H30F2N6O2S — CID 171849292

About 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 171849292) has the molecular formula C32H30F2N6O2S and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 171849292
• Molecular Formula: C32H30F2N6O2S
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.21
• IUPAC Name: 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CN1CCC(c2ccc(-c3cc(F)c4c(=O)n(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)ccc4c3)cc2)CC1
• InChI: InChI=1S/C32H30F2N6O2S/c1-38-10-6-21(7-11-38)19-2-4-20(5-3-19)23-14-22-8-12-40(31(42)27(22)25(34)15-23)29(30(41)37-32-35-9-13-43-32)28-26-16-24(33)17-39(26)18-36-28/h2-5,8-9,12-15,18,21,24,29H,6-7,10-11,16-17H2,1H3,(H,35,37,41)/t24-,29?/m1/s1
• InChIKey: IBVKDNUSTSUUEK-OEXUWWALSA-N
• XLogP: 5.39
• TPSA: 85.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 171849292) is 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is CN1CCC(c2ccc(-c3cc(F)c4c(=O)n(C(C(=O)Nc5nccs5)c5ncn6c5C[C@@H](F)C6)ccc4c3)cc2)CC1.

What is the InChIKey of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is IBVKDNUSTSUUEK-OEXUWWALSA-N. The full InChI is InChI=1S/C32H30F2N6O2S/c1-38-10-6-21(7-11-38)19-2-4-20(5-3-19)23-14-22-8-12-40(31(42)27(22)25(34)15-23)29(30(41)37-32-35-9-13-43-32)28-26-16-24(33)17-39(26)18-36-28/h2-5,8-9,12-15,18,21,24,29H,6-7,10-11,16-17H2,1H3,(H,35,37,41)/t24-,29?/m1/s1.

What are the key properties of 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 600.70 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 171849292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).