(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O7 — CID 155843171

About (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843171) has the molecular formula C23H26F6N2O7 and a molecular weight of 556.46 g/mol. Its IUPAC name is (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155843171
• Molecular Formula: C23H26F6N2O7
• Molecular Weight: 556.46 g/mol
• Exact Mass: 556.16
• IUPAC Name: (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N2O3.2C2HF3O2/c1-15-4-5-18(24-15)9-21-8-17-11-23-14-19(17,12-21)13-22-10-16-3-2-6-20-7-16;2*3-2(4,5)1(6)7/h2-7,17H,8-14H2,1H3;2*(H,6,7)/t17-,19-;;/m1../s1
• InChIKey: QPXMOZJCKVLHDL-WGMYLSDTSA-N
• XLogP: 3.91
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.46
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155843171) is (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QPXMOZJCKVLHDL-WGMYLSDTSA-N. The full InChI is InChI=1S/C19H24N2O3.2C2HF3O2/c1-15-4-5-18(24-15)9-21-8-17-11-23-14-19(17,12-21)13-22-10-16-3-2-6-20-7-16;2*3-2(4,5)1(6)7/h2-7,17H,8-14H2,1H3;2*(H,6,7)/t17-,19-;;/m1../s1.

What are the key properties of (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-[(5-methylfuran-2-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).