(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C26H28F9N3O8 — CID 127021853

About (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127021853) has the molecular formula C26H28F9N3O8 and a molecular weight of 681.51 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021853
• Molecular Formula: C26H28F9N3O8
• Molecular Weight: 681.51 g/mol
• Exact Mass: 681.17
• IUPAC Name: (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3ccccn3)O2)nc1
• InChI: InChI=1S/C20H25N3O2.3C2HF3O2/c1-3-10-21-16(5-1)13-23-12-9-20-19(23)8-7-18(25-20)15-24-14-17-6-2-4-11-22-17;3*3-2(4,5)1(6)7/h1-6,10-11,18-20H,7-9,12-15H2;3*(H,6,7)/t18-,19+,20+;;;/m1.../s1
• InChIKey: WUMUKZPBZGEMDO-SWBMHQKPSA-N
• XLogP: 4.72
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 127021853) is (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3ccccn3)O2)nc1.

What is the InChIKey of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WUMUKZPBZGEMDO-SWBMHQKPSA-N. The full InChI is InChI=1S/C20H25N3O2.3C2HF3O2/c1-3-10-21-16(5-1)13-23-12-9-20-19(23)8-7-18(25-20)15-24-14-17-6-2-4-11-22-17;3*3-2(4,5)1(6)7/h1-6,10-11,18-20H,7-9,12-15H2;3*(H,6,7)/t18-,19+,20+;;;/m1.../s1.

What are the key properties of (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

(3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 681.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).