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

C22H26F6N4O7 — CID 171685842

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

(2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171685842) has the molecular formula C22H26F6N4O7 and a molecular weight of 572.46 g/mol. Its IUPAC name is (2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-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)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171685842
• Molecular Formula: C22H26F6N4O7
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.17
• IUPAC Name: (2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CC[C@@H]3O[C@@H](C(=O)NCc4nccn4C)C[C@@H]32)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4O3.2C2HF3O2/c1-12-3-4-13(24-12)11-22-7-5-15-14(22)9-16(25-15)18(23)20-10-17-19-6-8-21(17)2;2*3-2(4,5)1(6)7/h3-4,6,8,14-16H,5,7,9-11H2,1-2H3,(H,20,23);2*(H,6,7)/t14-,15-,16+;;/m0../s1
• InChIKey: UTTSCXOFLPEMEM-WKXLSLHPSA-N
• XLogP: 2.64
• TPSA: 147.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-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)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171685842) is (2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-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)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-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)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H]3O[C@@H](C(=O)NCc4nccn4C)C[C@@H]32)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is UTTSCXOFLPEMEM-WKXLSLHPSA-N. The full InChI is InChI=1S/C18H24N4O3.2C2HF3O2/c1-12-3-4-13(24-12)11-22-7-5-15-14(22)9-16(25-15)18(23)20-10-17-19-6-8-21(17)2;2*3-2(4,5)1(6)7/h3-4,6,8,14-16H,5,7,9-11H2,1-2H3,(H,20,23);2*(H,6,7)/t14-,15-,16+;;/m0../s1.

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

(2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-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 572.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aS,6aS)-4-[(5-methylfuran-2-yl)methyl]-N-[(1-methylimidazol-2-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 171685842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).