2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

C19H21F3N4O4S — CID 155825327

IUPAC2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)NCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(20-9-14-3-1-6-24-14)8-13-7-12-10-21(11-15(12)23-13)17-18-4-2-5-19-17;3-2(4,5)1(6)7/h1-6,12-13,15H,7-11H2,(H,20,22);(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyCOXBSIFIPUFEFI-RAFLFFCLSA-N
MW458.46 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155825327) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155825327
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC Name2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(C[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)NCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N4O2S.C2HF3O2/c22-16(20-9-14-3-1-6-24-14)8-13-7-12-10-21(11-15(12)23-13)17-18-4-2-5-19-17;3-2(4,5)1(6)7/h1-6,12-13,15H,7-11H2,(H,20,22);(H,6,7)/t12-,13+,15+;/m0./s1
InChIKeyCOXBSIFIPUFEFI-RAFLFFCLSA-N
XLogP2.47
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155825327) is 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is O=C(C[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2O1)NCc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is COXBSIFIPUFEFI-RAFLFFCLSA-N. The full InChI is InChI=1S/C17H20N4O2S.C2HF3O2/c22-16(20-9-14-3-1-6-24-14)8-13-7-12-10-21(11-15(12)23-13)17-18-4-2-5-19-17;3-2(4,5)1(6)7/h1-6,12-13,15H,7-11H2,(H,20,22);(H,6,7)/t12-,13+,15+;/m0./s1.
What are the key properties of 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,6aS)-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).