(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H27F6N3O7 — CID 155852600

About (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852600) has the molecular formula C21H27F6N3O7 and a molecular weight of 547.45 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852600
• Molecular Formula: C21H27F6N3O7
• Molecular Weight: 547.45 g/mol
• Exact Mass: 547.18
• IUPAC Name: (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H25N3O3.2C2HF3O2/c1-22-10-8-19-17(21)16-5-4-14-15(23-16)6-9-20(14)12-13-3-2-7-18-11-13;2*3-2(4,5)1(6)7/h2-3,7,11,14-16H,4-6,8-10,12H2,1H3,(H,19,21);2*(H,6,7)/t14-,15-,16+;;/m1../s1
• InChIKey: TYLNQDJKFDXGIS-DJJRUWCQSA-N
• XLogP: 2.23
• 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	2.23
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 (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155852600) is (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is TYLNQDJKFDXGIS-DJJRUWCQSA-N. The full InChI is InChI=1S/C17H25N3O3.2C2HF3O2/c1-22-10-8-19-17(21)16-5-4-14-15(23-16)6-9-20(14)12-13-3-2-7-18-11-13;2*3-2(4,5)1(6)7/h2-3,7,11,14-16H,4-6,8-10,12H2,1H3,(H,19,21);2*(H,6,7)/t14-,15-,16+;;/m1../s1.

What are the key properties of (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).