2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6 — CID 155828781

About 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828781) has the molecular formula C20H25F6N3O6 and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828781
• Molecular Formula: C20H25F6N3O6
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.16
• IUPAC Name: 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CNC(=O)C[C@@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N3O2.2C2HF3O2/c1-17-16(20)5-13-10-21-11-14-8-19(9-15(13)14)7-12-3-2-4-18-6-12;2*3-2(4,5)1(6)7/h2-4,6,13-15H,5,7-11H2,1H3,(H,17,20);2*(H,6,7)/t13-,14-,15+;;/m1../s1
• InChIKey: YPWBTBAIEWIIKI-RUGWIRSISA-N
• XLogP: 2.18
• TPSA: 129.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155828781) is 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)C[C@@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YPWBTBAIEWIIKI-RUGWIRSISA-N. The full InChI is InChI=1S/C16H23N3O2.2C2HF3O2/c1-17-16(20)5-13-10-21-11-14-8-19(9-15(13)14)7-12-3-2-4-18-6-12;2*3-2(4,5)1(6)7/h2-4,6,13-15H,5,7-11H2,1H3,(H,17,20);2*(H,6,7)/t13-,14-,15+;;/m1../s1.

What are the key properties of 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,7S,7aS)-2-(pyridin-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-methylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).