2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C16H20F4N4O4 — CID 155847621

IUPAC2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O2.C2HF3O2/c1-18(2)13(20)4-11-3-9-7-19(8-12(9)21-11)14-16-5-10(15)6-17-14;3-2(4,5)1(6)7/h5-6,9,11-12H,3-4,7-8H2,1-2H3;(H,6,7)/t9-,11-,12+;/m0./s1
InChIKeySRYTVUJTRQWRHF-NUZGNSGISA-N
MW408.35 g/mol
LogP1.32
Rot. Bonds3

About 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155847621) has the molecular formula C16H20F4N4O4 and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155847621
Molecular FormulaC16H20F4N4O4
Molecular Weight408.35 g/mol
Exact Mass408.14
IUPAC Name2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O2.C2HF3O2/c1-18(2)13(20)4-11-3-9-7-19(8-12(9)21-11)14-16-5-10(15)6-17-14;3-2(4,5)1(6)7/h5-6,9,11-12H,3-4,7-8H2,1-2H3;(H,6,7)/t9-,11-,12+;/m0./s1
InChIKeySRYTVUJTRQWRHF-NUZGNSGISA-N
XLogP1.32
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(oxazinan-2-yl)ethanone
CID 97474860
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97474888
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97476291
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97476302
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 97477067
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97483270
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486713
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 97486805
2-[(2R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 97486999
2-[(2S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-morpholin-4-ylethanone
CID 124787642
2-[(2S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(2-methoxyethyl)acetamide
CID 124795603
2-[(2S,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-methylacetamide
CID 124801711

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155847621) is 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SRYTVUJTRQWRHF-NUZGNSGISA-N. The full InChI is InChI=1S/C14H19FN4O2.C2HF3O2/c1-18(2)13(20)4-11-3-9-7-19(8-12(9)21-11)14-16-5-10(15)6-17-14;3-2(4,5)1(6)7/h5-6,9,11-12H,3-4,7-8H2,1-2H3;(H,6,7)/t9-,11-,12+;/m0./s1.
What are the key properties of 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 408.35 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).