5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane

C22H27F5N4O3 — CID 144979572

About 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane

5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane (PubChem CID 144979572) has the molecular formula C22H27F5N4O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane.

Molecular Properties

• Compound Name: 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane
• PubChem CID: 144979572
• Molecular Formula: C22H27F5N4O3
• Molecular Weight: 490.47 g/mol
• Exact Mass: 490.20
• IUPAC Name: 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane
• SMILES: CCOC.Cn1c(C=O)nc2c1CN(C1CC(N)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2
• InChI: InChI=1S/C19H19F5N4O2.C3H8O/c1-27-15-7-28(6-13(15)26-16(27)8-29)14-5-12(25)17(30-18(14)19(22,23)24)10-4-9(20)2-3-11(10)21;1-3-4-2/h2-4,8,12,14,17-18H,5-7,25H2,1H3;3H2,1-2H3/t12?,14?,17-,18?;/m1./s1
• InChIKey: OPGVMXKNOADFTD-GNFBVARBSA-N
• XLogP: 3.27
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane?

The IUPAC name of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane (CID 144979572) is 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane.

What is the SMILES notation for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane?

The canonical SMILES for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane is CCOC.Cn1c(C=O)nc2c1CN(C1CC(N)[C@@H](c3cc(F)ccc3F)OC1C(F)(F)F)C2.

What is the InChIKey of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane?

The InChIKey is OPGVMXKNOADFTD-GNFBVARBSA-N. The full InChI is InChI=1S/C19H19F5N4O2.C3H8O/c1-27-15-7-28(6-13(15)26-16(27)8-29)14-5-12(25)17(30-18(14)19(22,23)24)10-4-9(20)2-3-11(10)21;1-3-4-2/h2-4,8,12,14,17-18H,5-7,25H2,1H3;3H2,1-2H3/t12?,14?,17-,18?;/m1./s1.

What are the key properties of 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane?

5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane has a molecular weight of 490.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6R)-5-amino-6-(2,5-difluorophenyl)-2-(trifluoromethyl)oxan-3-yl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-2-carbaldehyde;methoxyethane is sourced from PubChem (CID 144979572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).