2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O5 — CID 155854152

IUPAC2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-16-13(20)7-15-10-19(8-12(15)9-22-11-15)14-17-3-2-4-18-14;3-2(4,5)1(6)7/h2-4,12H,5-11H2,1H3,(H,16,20);(H,6,7)/t12-,15+;/m1./s1
InChIKeyKPGQYUITSNRPFR-YLCXCWDSSA-N
MW420.39 g/mol
LogP0.72
Rot. Bonds6

About 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155854152) has the molecular formula C17H23F3N4O5 and a molecular weight of 420.39 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155854152
Molecular FormulaC17H23F3N4O5
Molecular Weight420.39 g/mol
Exact Mass420.16
IUPAC Name2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)C[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-16-13(20)7-15-10-19(8-12(15)9-22-11-15)14-17-3-2-4-18-14;3-2(4,5)1(6)7/h2-4,12H,5-11H2,1H3,(H,16,20);(H,6,7)/t12-,15+;/m1./s1
InChIKeyKPGQYUITSNRPFR-YLCXCWDSSA-N
XLogP0.72
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155854152) is 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)C[C@]12COC[C@H]1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KPGQYUITSNRPFR-YLCXCWDSSA-N. The full InChI is InChI=1S/C15H22N4O3.C2HF3O2/c1-21-6-5-16-13(20)7-15-10-19(8-12(15)9-22-11-15)14-17-3-2-4-18-14;3-2(4,5)1(6)7/h2-4,12H,5-11H2,1H3,(H,16,20);(H,6,7)/t12-,15+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).