(2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H27F6N3O7 — CID 155834873

About (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834873) has the molecular formula C21H27F6N3O7 and a molecular weight of 547.45 g/mol. Its IUPAC name is (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834873
• Molecular Formula: C21H27F6N3O7
• Molecular Weight: 547.45 g/mol
• Exact Mass: 547.18
• IUPAC Name: (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccncc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3.2C2HF3O2/c1-22-9-7-19-17(21)15-10-14-4-8-20(12-16(14)23-15)11-13-2-5-18-6-3-13;2*3-2(4,5)1(6)7/h2-3,5-6,14-16H,4,7-12H2,1H3,(H,19,21);2*(H,6,7)/t14-,15+,16-;;/m0../s1
• InChIKey: PHVCOEYIAVGYML-GHDHQEDTSA-N
• XLogP: 2.09
• TPSA: 138.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.45
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155834873) is (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccncc3)C[C@@H]2O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is PHVCOEYIAVGYML-GHDHQEDTSA-N. The full InChI is InChI=1S/C17H25N3O3.2C2HF3O2/c1-22-9-7-19-17(21)15-10-14-4-8-20(12-16(14)23-15)11-13-2-5-18-6-3-13;2*3-2(4,5)1(6)7/h2-3,5-6,14-16H,4,7-12H2,1H3,(H,19,21);2*(H,6,7)/t14-,15+,16-;;/m0../s1.

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

(2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aS,7aR)-N-(2-methoxyethyl)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).