5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide

C₂₀H₂₄F₂N₆O₂ — CID 144979152

About 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide (PubChem CID 144979152) has the molecular formula C₂₀H₂₄F₂N₆O₂ and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
• PubChem CID: 144979152
• Molecular Formula: C₂₀H₂₄F₂N₆O₂
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.19
• IUPAC Name: 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
• SMILES: [H]/N=C(\C)NC(=O)c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
• InChI: InChI=1S/C20H24F2N6O2/c1-10(23)25-20(29)19-26-16-7-28(8-17(16)27(19)2)12-6-15(24)18(30-9-12)13-5-11(21)3-4-14(13)22/h3-5,12,15,18H,6-9,24H2,1-2H3,(H2,23,25,29)/t12-,15+,18-/m1/s1
• InChIKey: COACUYUDVUKIJB-HNJNHCNJSA-N
• XLogP: 1.60
• TPSA: 109.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?

The IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide (CID 144979152) is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide.

What is the SMILES notation for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?

The canonical SMILES for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide is [H]/N=C(\C)NC(=O)c1nc2c(n1C)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.

What is the InChIKey of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?

The InChIKey is COACUYUDVUKIJB-HNJNHCNJSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-10(23)25-20(29)19-26-16-7-28(8-17(16)27(19)2)12-6-15(24)18(30-9-12)13-5-11(21)3-4-14(13)22/h3-5,12,15,18H,6-9,24H2,1-2H3,(H2,23,25,29)/t12-,15+,18-/m1/s1.

What are the key properties of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-ethanimidoyl-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide is sourced from PubChem (CID 144979152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144979152 — identifiers, structure, computed properties (public domain)

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