(3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

C24H24F9N3O8 — CID 155852889

About (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852889) has the molecular formula C24H24F9N3O8 and a molecular weight of 653.45 g/mol. Its IUPAC name is (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852889
• Molecular Formula: C24H24F9N3O8
• Molecular Weight: 653.45 g/mol
• Exact Mass: 653.14
• IUPAC Name: (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]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(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)nc1
• InChI: InChI=1S/C18H21N3O2.3C2HF3O2/c1-2-7-20-16(4-1)10-21-9-15-11-22-13-18(15,12-21)14-23-17-5-3-6-19-8-17;3*3-2(4,5)1(6)7/h1-8,15H,9-14H2;3*(H,6,7)/t15-,18+;;;/m1.../s1
• InChIKey: YKWBZBWNYQXHFR-PFBIKHPWSA-N
• XLogP: 3.90
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.45
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155852889) is (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]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(CN2C[C@@H]3COC[C@]3(COc3cccnc3)C2)nc1.

What is the InChIKey of (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YKWBZBWNYQXHFR-PFBIKHPWSA-N. The full InChI is InChI=1S/C18H21N3O2.3C2HF3O2/c1-2-7-20-16(4-1)10-21-9-15-11-22-13-18(15,12-21)14-23-17-5-3-6-19-8-17;3*3-2(4,5)1(6)7/h1-8,15H,9-14H2;3*(H,6,7)/t15-,18+;;;/m1.../s1.

What are the key properties of (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 653.45 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(pyridin-2-ylmethyl)-3a-(pyridin-3-yloxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).