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

C18H21F3N6O6 — CID 167906597

IUPAC2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnc(N2CCNCC2)nc1)C(=O)N1C[C@@H]2COC(=O)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O4.C2HF3O2/c23-13(14(24)22-7-10-9-26-15(25)12(10)8-22)20-11-5-18-16(19-6-11)21-3-1-17-2-4-21;3-2(4,5)1(6)7/h5-6,10,12,17H,1-4,7-9H2,(H,20,23);(H,6,7)/t10-,12-;/m1./s1
InChIKeySZMCWZWYEJFIRP-MHDYBILJSA-N
MW474.40 g/mol
LogP-0.91
Rot. Bonds2

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

2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 167906597) has the molecular formula C18H21F3N6O6 and a molecular weight of 474.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID167906597
Molecular FormulaC18H21F3N6O6
Molecular Weight474.40 g/mol
Exact Mass474.15
IUPAC Name2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cnc(N2CCNCC2)nc1)C(=O)N1C[C@@H]2COC(=O)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O4.C2HF3O2/c23-13(14(24)22-7-10-9-26-15(25)12(10)8-22)20-11-5-18-16(19-6-11)21-3-1-17-2-4-21;3-2(4,5)1(6)7/h5-6,10,12,17H,1-4,7-9H2,(H,20,23);(H,6,7)/t10-,12-;/m1./s1
InChIKeySZMCWZWYEJFIRP-MHDYBILJSA-N
XLogP-0.91
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid (CID 167906597) is 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(Nc1cnc(N2CCNCC2)nc1)C(=O)N1C[C@@H]2COC(=O)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SZMCWZWYEJFIRP-MHDYBILJSA-N. The full InChI is InChI=1S/C16H20N6O4.C2HF3O2/c23-13(14(24)22-7-10-9-26-15(25)12(10)8-22)20-11-5-18-16(19-6-11)21-3-1-17-2-4-21;3-2(4,5)1(6)7/h5-6,10,12,17H,1-4,7-9H2,(H,20,23);(H,6,7)/t10-,12-;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 474.40 g/mol, XLogP of -0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-3-oxo-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-oxo-N-(2-piperazin-1-ylpyrimidin-5-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167906597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).