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

C23H30F6N4O6 — CID 155847372

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

1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847372) has the molecular formula C23H30F6N4O6 and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847372
• Molecular Formula: C23H30F6N4O6
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.21
• IUPAC Name: 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O2.2C2HF3O2/c1-21(11-17-4-3-7-24-17)13-19-18-12-23(6-5-16(18)14-25-19)10-15-8-20-22(2)9-15;2*3-2(4,5)1(6)7/h3-4,7-9,16,18-19H,5-6,10-14H2,1-2H3;2*(H,6,7)/t16-,18-,19+;;/m0../s1
• InChIKey: FEJJPWQNLNRSFA-RNECACBRSA-N
• XLogP: 3.25
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.50
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155847372) is 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccco1)C[C@H]1OC[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is FEJJPWQNLNRSFA-RNECACBRSA-N. The full InChI is InChI=1S/C19H28N4O2.2C2HF3O2/c1-21(11-17-4-3-7-24-17)13-19-18-12-23(6-5-16(18)14-25-19)10-15-8-20-22(2)9-15;2*3-2(4,5)1(6)7/h3-4,7-9,16,18-19H,5-6,10-14H2,1-2H3;2*(H,6,7)/t16-,18-,19+;;/m0../s1.

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

1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,7aR)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N-(furan-2-ylmethyl)-N-methylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).