2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)

C26H27F9N4O8 — CID 155830158

About 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)

2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155830158) has the molecular formula C26H27F9N4O8 and a molecular weight of 694.50 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830158
• Molecular Formula: C26H27F9N4O8
• Molecular Weight: 694.50 g/mol
• Exact Mass: 694.17
• IUPAC Name: 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2O1)NCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4O2.3C2HF3O2/c25-20(23-11-17-5-1-2-7-22-17)9-18-8-16-13-24(14-19(16)26-18)12-15-4-3-6-21-10-15;3*3-2(4,5)1(6)7/h1-7,10,16,18-19H,8-9,11-14H2,(H,23,25);3*(H,6,7)/t16-,18-,19+;;;/m0.../s1
• InChIKey: YNPJBSNUISJBMI-OAEROSNCSA-N
• XLogP: 3.67
• TPSA: 179.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.50
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid) (CID 155830158) is 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid) is O=C(C[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2O1)NCc1ccccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YNPJBSNUISJBMI-OAEROSNCSA-N. The full InChI is InChI=1S/C20H24N4O2.3C2HF3O2/c25-20(23-11-17-5-1-2-7-22-17)9-18-8-16-13-24(14-19(16)26-18)12-15-4-3-6-21-10-15;3*3-2(4,5)1(6)7/h1-7,10,16,18-19H,8-9,11-14H2,(H,23,25);3*(H,6,7)/t16-,18-,19+;;;/m0.../s1.

What are the key properties of 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid)?

2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 694.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(pyridin-2-ylmethyl)acetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).