[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O7 — CID 155841794

About [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841794) has the molecular formula C23H26F6N4O7 and a molecular weight of 584.47 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841794
• Molecular Formula: C23H26F6N4O7
• Molecular Weight: 584.47 g/mol
• Exact Mass: 584.17
• IUPAC Name: [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(C(=O)c3cnccn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O3.2C2HF3O2/c1-22(10-15-3-2-8-25-15)12-18-16-11-23(7-4-14(16)13-26-18)19(24)17-9-20-5-6-21-17;2*3-2(4,5)1(6)7/h2-3,5-6,8-9,14,16,18H,4,7,10-13H2,1H3;2*(H,6,7)/t14-,16-,18+;;/m0../s1
• InChIKey: OWGGYTINJIHKGH-LKGNKULLSA-N
• XLogP: 2.95
• TPSA: 146.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155841794) is [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(C(=O)c3cnccn3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OWGGYTINJIHKGH-LKGNKULLSA-N. The full InChI is InChI=1S/C19H24N4O3.2C2HF3O2/c1-22(10-15-3-2-8-25-15)12-18-16-11-23(7-4-14(16)13-26-18)19(24)17-9-20-5-6-21-17;2*3-2(4,5)1(6)7/h2-3,5-6,8-9,14,16,18H,4,7,10-13H2,1H3;2*(H,6,7)/t14-,16-,18+;;/m0../s1.

What are the key properties of [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.47 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,7aR)-3-[[furan-2-ylmethyl(methyl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).