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

C16H20F4N4O5 — CID 127023432

IUPACN-[[(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
SMILESCOCC(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O3.C2HF3O2/c1-21-6-12(20)18-7-14-8-19(4-10(14)5-22-9-14)13-16-2-11(15)3-17-13;3-2(4,5)1(6)7/h2-3,10H,4-9H2,1H3,(H,18,20);(H,6,7)/t10-,14+;/m1./s1
InChIKeyLUTKYUPQDLKHAX-LOSLGVLSSA-N
MW424.35 g/mol
LogP0.46
Rot. Bonds5

About 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

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 (PubChem CID 127023432) has the molecular formula C16H20F4N4O5 and a molecular weight of 424.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID127023432
Molecular FormulaC16H20F4N4O5
Molecular Weight424.35 g/mol
Exact Mass424.14
IUPAC NameN-[[(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
SMILESCOCC(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O3.C2HF3O2/c1-21-6-12(20)18-7-14-8-19(4-10(14)5-22-9-14)13-16-2-11(15)3-17-13;3-2(4,5)1(6)7/h2-3,10H,4-9H2,1H3,(H,18,20);(H,6,7)/t10-,14+;/m1./s1
InChIKeyLUTKYUPQDLKHAX-LOSLGVLSSA-N
XLogP0.46
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LUTKYUPQDLKHAX-LOSLGVLSSA-N. The full InChI is InChI=1S/C14H19FN4O3.C2HF3O2/c1-21-6-12(20)18-7-14-8-19(4-10(14)5-22-9-14)13-16-2-11(15)3-17-13;3-2(4,5)1(6)7/h2-3,10H,4-9H2,1H3,(H,18,20);(H,6,7)/t10-,14+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 424.35 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 127023432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).