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

C23H25F6N3O7 — CID 155842866

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

2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842866) has the molecular formula C23H25F6N3O7 and a molecular weight of 569.46 g/mol. Its IUPAC name is 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842866
• Molecular Formula: C23H25F6N3O7
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.16
• IUPAC Name: 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(C[C@H]1OC[C@H]2CN(Cc3ccco3)CC[C@H]21)Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23N3O3.2C2HF3O2/c23-19(21-15-3-1-6-20-10-15)9-18-17-5-7-22(11-14(17)13-25-18)12-16-4-2-8-24-16;2*3-2(4,5)1(6)7/h1-4,6,8,10,14,17-18H,5,7,9,11-13H2,(H,21,23);2*(H,6,7)/t14-,17-,18-;;/m1../s1
• InChIKey: NNCOFXMCUNQEOF-NFLISIACSA-N
• XLogP: 3.81
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155842866) is 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) is O=C(C[C@H]1OC[C@H]2CN(Cc3ccco3)CC[C@H]21)Nc1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is NNCOFXMCUNQEOF-NFLISIACSA-N. The full InChI is InChI=1S/C19H23N3O3.2C2HF3O2/c23-19(21-15-3-1-6-20-10-15)9-18-17-5-7-22(11-14(17)13-25-18)12-16-4-2-8-24-16;2*3-2(4,5)1(6)7/h1-4,6,8,10,14,17-18H,5,7,9,11-13H2,(H,21,23);2*(H,6,7)/t14-,17-,18-;;/m1../s1.

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

2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aR,7aR)-5-(furan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-pyridin-3-ylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).