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

C27H27FN8O2S — CID 156505678

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156505678) has the molecular formula C27H27FN8O2S and a molecular weight of 546.63 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-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-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 156505678
• Molecular Formula: C27H27FN8O2S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3cnn(C4CCNCC4)c3)cc2C1=O
• InChI: InChI=1S/C27H27FN8O2S/c28-21-11-16(17-12-32-36(13-17)18-3-5-29-6-4-18)10-19-20(21)14-35(26(19)38)24(25(37)33-27-30-7-9-39-27)23-22-2-1-8-34(22)15-31-23/h7,9-13,15,18,24,29H,1-6,8,14H2,(H,30,33,37)
• InChIKey: FAFDKDPONAWTQQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(1-piperidin-4-ylpyrazol-4-yl)-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-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156505678) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-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-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-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-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3cnn(C4CCNCC4)c3)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-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is FAFDKDPONAWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O2S/c28-21-11-16(17-12-32-36(13-17)18-3-5-29-6-4-18)10-19-20(21)14-35(26(19)38)24(25(37)33-27-30-7-9-39-27)23-22-2-1-8-34(22)15-31-23/h7,9-13,15,18,24,29H,1-6,8,14H2,(H,30,33,37).

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

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-3-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 546.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-piperidin-4-ylpyrazol-4-yl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156505678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).