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

C24H24F9N3O8 — CID 155829618

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

(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155829618) has the molecular formula C24H24F9N3O8 and a molecular weight of 653.45 g/mol. Its IUPAC name is (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829618
• Molecular Formula: C24H24F9N3O8
• Molecular Weight: 653.45 g/mol
• Exact Mass: 653.14
• IUPAC Name: (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-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(CN2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@@H]32)nc1
• InChI: InChI=1S/C18H21N3O2.3C2HF3O2/c1-2-9-20-14(5-1)12-21-13-17(18-16(21)7-4-10-22-18)23-15-6-3-8-19-11-15;3*3-2(4,5)1(6)7/h1-3,5-6,8-9,11,16-18H,4,7,10,12-13H2;3*(H,6,7)/t16-,17-,18-;;;/m0.../s1
• InChIKey: AWVJXGVVLAPLIJ-MJNIZBGLSA-N
• XLogP: 4.19
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.45
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155829618) is (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-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 (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-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(CN2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@@H]32)nc1.

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

The InChIKey is AWVJXGVVLAPLIJ-MJNIZBGLSA-N. The full InChI is InChI=1S/C18H21N3O2.3C2HF3O2/c1-2-9-20-14(5-1)12-21-13-17(18-16(21)7-4-10-22-18)23-15-6-3-8-19-11-15;3*3-2(4,5)1(6)7/h1-3,5-6,8-9,11,16-18H,4,7,10,12-13H2;3*(H,6,7)/t16-,17-,18-;;;/m0.../s1.

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

(3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 653.45 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aS)-1-(pyridin-2-ylmethyl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).