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

C20H21F3N4O5 — CID 155842065

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

[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155842065) has the molecular formula C20H21F3N4O5 and a molecular weight of 454.41 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155842065
• Molecular Formula: C20H21F3N4O5
• Molecular Weight: 454.41 g/mol
• Exact Mass: 454.15
• IUPAC Name: [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(C(=O)N2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H20N4O3.C2HF3O2/c1-12-9-21-13(10-20-12)18(23)22-11-15(17-14(22)5-4-8-24-17)25-16-6-2-3-7-19-16;3-2(4,5)1(6)7/h2-3,6-7,9-10,14-15,17H,4-5,8,11H2,1H3;(H,6,7)/t14-,15-,17+;/m1./s1
• InChIKey: VHYLZQIPVXWILB-HZCGWTNTSA-N
• XLogP: 2.26
• TPSA: 114.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155842065) is [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2C[C@@H](Oc3ccccn3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is VHYLZQIPVXWILB-HZCGWTNTSA-N. The full InChI is InChI=1S/C18H20N4O3.C2HF3O2/c1-12-9-21-13(10-20-12)18(23)22-11-15(17-14(22)5-4-8-24-17)25-16-6-2-3-7-19-16;3-2(4,5)1(6)7/h2-3,6-7,9-10,14-15,17H,4-5,8,11H2,1H3;(H,6,7)/t14-,15-,17+;/m1./s1.

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

[(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7aR)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).