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

C₂₁H₂₇F₂N₅O₂ — CID 118613825

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

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide (PubChem CID 118613825) has the molecular formula C₂₁H₂₇F₂N₅O₂ and a molecular weight of 419.48 g/mol. Its IUPAC name is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-diethyl-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,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
• PubChem CID: 118613825
• Molecular Formula: C₂₁H₂₇F₂N₅O₂
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.21
• IUPAC Name: 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide
• SMILES: CCNC(=O)c1nc2c(n1CC)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
• InChI: InChI=1S/C21H27F2N5O2/c1-3-25-21(29)20-26-17-9-27(10-18(17)28(20)4-2)13-8-16(24)19(30-11-13)14-7-12(22)5-6-15(14)23/h5-7,13,16,19H,3-4,8-11,24H2,1-2H3,(H,25,29)/t13-,16+,19-/m1/s1
• InChIKey: QINWODBFHUGAGQ-ACWOFJMJSA-N
• XLogP: 2.10
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-diethyl-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,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide (CID 118613825) is 5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-diethyl-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,3-diethyl-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,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide is CCNC(=O)c1nc2c(n1CC)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,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide?

The InChIKey is QINWODBFHUGAGQ-ACWOFJMJSA-N. The full InChI is InChI=1S/C21H27F2N5O2/c1-3-25-21(29)20-26-17-9-27(10-18(17)28(20)4-2)13-8-16(24)19(30-11-13)14-7-12(22)5-6-15(14)23/h5-7,13,16,19H,3-4,8-11,24H2,1-2H3,(H,25,29)/t13-,16+,19-/m1/s1.

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

5-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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,3-diethyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carboxamide is sourced from PubChem (CID 118613825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118613825 — identifiers, structure, computed properties (public domain)

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