(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C25H25F10N3O8 — CID 155849757

About (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155849757) has the molecular formula C25H25F10N3O8 and a molecular weight of 685.47 g/mol. Its IUPAC name is (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849757
• Molecular Formula: C25H25F10N3O8
• Molecular Weight: 685.47 g/mol
• Exact Mass: 685.15
• IUPAC Name: (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OC[C@@]12CCO[C@@H]1CCN(Cc1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22FN3O2.3C2HF3O2/c20-16-5-3-9-22-18(16)25-14-19-7-11-24-17(19)6-10-23(13-19)12-15-4-1-2-8-21-15;3*3-2(4,5)1(6)7/h1-5,8-9,17H,6-7,10-14H2;3*(H,6,7)/t17-,19+;;;/m1.../s1
• InChIKey: OPMAUYSBJMDORT-QAZHXLKKSA-N
• XLogP: 4.58
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.47
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155849757) is (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is Fc1cccnc1OC[C@@]12CCO[C@@H]1CCN(Cc1ccccn1)C2.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 (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is OPMAUYSBJMDORT-QAZHXLKKSA-N. The full InChI is InChI=1S/C19H22FN3O2.3C2HF3O2/c20-16-5-3-9-22-18(16)25-14-19-7-11-24-17(19)6-10-23(13-19)12-15-4-1-2-8-21-15;3*3-2(4,5)1(6)7/h1-5,8-9,17H,6-7,10-14H2;3*(H,6,7)/t17-,19+;;;/m1.../s1.

What are the key properties of (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)?

(3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.47 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-3a-[(3-fluoro-2-pyridinyl)oxymethyl]-5-(pyridin-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).