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

C21H24F3N3O5 — CID 155833675

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

[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155833675) has the molecular formula C21H24F3N3O5 and a molecular weight of 455.43 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155833675
• Molecular Formula: C21H24F3N3O5
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.17
• IUPAC Name: [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1cccc1C(=O)N1C[C@H](OCc2ccccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O3.C2HF3O2/c1-21-10-4-7-16(21)19(23)22-12-17(18-15(22)8-5-11-24-18)25-13-14-6-2-3-9-20-14;3-2(4,5)1(6)7/h2-4,6-7,9-10,15,17-18H,5,8,11-13H2,1H3;(H,6,7)/t15-,17+,18+;/m1./s1
• InChIKey: BFNPNQYKPZYDJT-URVXVIKDSA-N
• XLogP: 2.64
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155833675) is [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is Cn1cccc1C(=O)N1C[C@H](OCc2ccccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.

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

The InChIKey is BFNPNQYKPZYDJT-URVXVIKDSA-N. The full InChI is InChI=1S/C19H23N3O3.C2HF3O2/c1-21-10-4-7-16(21)19(23)22-12-17(18-15(22)8-5-11-24-18)25-13-14-6-2-3-9-20-14;3-2(4,5)1(6)7/h2-4,6-7,9-10,15,17-18H,5,8,11-13H2,1H3;(H,6,7)/t15-,17+,18+;/m1./s1.

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

[(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 455.43 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).