2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid

C31H28F4N8O4S — CID 175796989

About 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid

2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 175796989) has the molecular formula C31H28F4N8O4S and a molecular weight of 684.68 g/mol. Its IUPAC name is 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175796989
• Molecular Formula: C31H28F4N8O4S
• Molecular Weight: 684.68 g/mol
• Exact Mass: 684.19
• IUPAC Name: 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(N4CC5(CNC5)C4)nc3)cc2C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H27FN8O2S.C2HF3O2/c30-21-9-18(17-3-4-23(33-10-17)37-14-29(15-37)12-31-13-29)8-19-20(21)11-38(27(19)40)25(26(39)35-28-32-5-7-41-28)24-22-2-1-6-36(22)16-34-24;3-2(4,5)1(6)7/h3-5,7-10,16,25,31H,1-2,6,11-15H2,(H,32,35,39);(H,6,7)
• InChIKey: UALRSPAXFVJDPD-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 145.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid (CID 175796989) is 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(F)cc(-c3ccc(N4CC5(CNC5)C4)nc3)cc2C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is UALRSPAXFVJDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O2S.C2HF3O2/c30-21-9-18(17-3-4-23(33-10-17)37-14-29(15-37)12-31-13-29)8-19-20(21)11-38(27(19)40)25(26(39)35-28-32-5-7-41-28)24-22-2-1-6-36(22)16-34-24;3-2(4,5)1(6)7/h3-5,7-10,16,25,31H,1-2,6,11-15H2,(H,32,35,39);(H,6,7).

What are the key properties of 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid?

2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 684.68 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-pyridinyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175796989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).