2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C18H24F4N4O4 — CID 155833091

IUPAC2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN4O2.C2HF3O2/c1-20(2)14(22)9-23-11-16-5-3-4-12(16)8-21(10-16)15-18-6-13(17)7-19-15;3-2(4,5)1(6)7/h6-7,12H,3-5,8-11H2,1-2H3;(H,6,7)/t12-,16+;/m1./s1
InChIKeyUIJLLNOYLSCHMY-KKJWGQAZSA-N
MW436.41 g/mol
LogP1.96
Rot. Bonds5

About 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155833091) has the molecular formula C18H24F4N4O4 and a molecular weight of 436.41 g/mol. Its IUPAC name is 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155833091
Molecular FormulaC18H24F4N4O4
Molecular Weight436.41 g/mol
Exact Mass436.17
IUPAC Name2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN4O2.C2HF3O2/c1-20(2)14(22)9-23-11-16-5-3-4-12(16)8-21(10-16)15-18-6-13(17)7-19-15;3-2(4,5)1(6)7/h6-7,12H,3-5,8-11H2,1-2H3;(H,6,7)/t12-,16+;/m1./s1
InChIKeyUIJLLNOYLSCHMY-KKJWGQAZSA-N
XLogP1.96
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 127023432
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 97421394
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421443
2-[[(3aR,6aR)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 124805929
2-[[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155831804
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
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155850347
2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155852729
2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421442
2-[[(3aS,6aS)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 97474117
2-[[(3aR,6aR)-2-pyrimidin-2-yl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide
CID 124801446

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155833091) is 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is UIJLLNOYLSCHMY-KKJWGQAZSA-N. The full InChI is InChI=1S/C16H23FN4O2.C2HF3O2/c1-20(2)14(22)9-23-11-16-5-3-4-12(16)8-21(10-16)15-18-6-13(17)7-19-15;3-2(4,5)1(6)7/h6-7,12H,3-5,8-11H2,1-2H3;(H,6,7)/t12-,16+;/m1./s1.
What are the key properties of 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,6aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).