(2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O7 — CID 155825778

About (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825778) has the molecular formula C19H26F6N4O7 and a molecular weight of 536.43 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825778
• Molecular Formula: C19H26F6N4O7
• Molecular Weight: 536.43 g/mol
• Exact Mass: 536.17
• IUPAC Name: (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O3.2C2HF3O2/c1-18-9-11(8-17-18)10-19-5-3-13-12(19)7-14(22-13)15(20)16-4-6-21-2;2*3-2(4,5)1(6)7/h8-9,12-14H,3-7,10H2,1-2H3,(H,16,20);2*(H,6,7)/t12-,13-,14+;;/m0../s1
• InChIKey: VDZWRAQWCVSEGT-HTTVLNLHSA-N
• XLogP: 1.18
• TPSA: 143.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155825778) is (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VDZWRAQWCVSEGT-HTTVLNLHSA-N. The full InChI is InChI=1S/C15H24N4O3.2C2HF3O2/c1-18-9-11(8-17-18)10-19-5-3-13-12(19)7-14(22-13)15(20)16-4-6-21-2;2*3-2(4,5)1(6)7/h8-9,12-14H,3-7,10H2,1-2H3,(H,16,20);2*(H,6,7)/t12-,13-,14+;;/m0../s1.

What are the key properties of (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.43 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aS,6aS)-N-(2-methoxyethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).