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

C23H25F6N3O6 — CID 155835128

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

(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835128) has the molecular formula C23H25F6N3O6 and a molecular weight of 553.46 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835128
• Molecular Formula: C23H25F6N3O6
• Molecular Weight: 553.46 g/mol
• Exact Mass: 553.16
• IUPAC Name: (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(CN2C[C@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O2.2C2HF3O2/c1-14-6-4-7-15(21-14)12-22-13-17(19-16(22)8-5-11-23-19)24-18-9-2-3-10-20-18;2*3-2(4,5)1(6)7/h2-4,6-7,9-10,16-17,19H,5,8,11-13H2,1H3;2*(H,6,7)/t16-,17+,19+;;/m1../s1
• InChIKey: ZBQWOVDNQHJLCY-QYIUUPPSSA-N
• XLogP: 3.86
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.46
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155835128) is (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2C[C@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is ZBQWOVDNQHJLCY-QYIUUPPSSA-N. The full InChI is InChI=1S/C19H23N3O2.2C2HF3O2/c1-14-6-4-7-15(21-14)12-22-13-17(19-16(22)8-5-11-23-19)24-18-9-2-3-10-20-18;2*3-2(4,5)1(6)7/h2-4,6-7,9-10,16-17,19H,5,8,11-13H2,1H3;2*(H,6,7)/t16-,17+,19+;;/m1../s1.

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

(3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aR)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).