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

C23H23F6N3O7 — CID 155863241

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

[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863241) has the molecular formula C23H23F6N3O7 and a molecular weight of 567.44 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863241
• Molecular Formula: C23H23F6N3O7
• Molecular Weight: 567.44 g/mol
• Exact Mass: 567.14
• IUPAC Name: [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(C(=O)N2C[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/C19H21N3O3.2C2HF3O2/c1-13-6-4-7-14(21-13)19(23)22-12-16(18-15(22)8-5-11-24-18)25-17-9-2-3-10-20-17;2*3-2(4,5)1(6)7/h2-4,6-7,9-10,15-16,18H,5,8,11-12H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m1../s1
• InChIKey: BKRIEWUOSDXHRK-GSWLIDSVSA-N
• XLogP: 3.50
• TPSA: 139.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155863241) is [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(C(=O)N2C[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)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BKRIEWUOSDXHRK-GSWLIDSVSA-N. The full InChI is InChI=1S/C19H21N3O3.2C2HF3O2/c1-13-6-4-7-14(21-13)19(23)22-12-16(18-15(22)8-5-11-24-18)25-17-9-2-3-10-20-17;2*3-2(4,5)1(6)7/h2-4,6-7,9-10,15-16,18H,5,8,11-12H2,1H3;2*(H,6,7)/t15-,16+,18+;;/m1../s1.

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

[(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).