1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

C17H21F7N4O5 — CID 155838302

IUPAC1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O.2C2HF3O2/c1-17(2)7-13-8-18(5-10(13)6-19-9-13)12-15-3-11(14)4-16-12;2*3-2(4,5)1(6)7/h3-4,10H,5-9H2,1-2H3;2*(H,6,7)/t10-,13+;;/m1../s1
InChIKeyOKZJSUQGELAJBI-SRSVFUAYSA-N
MW494.36 g/mol
LogP1.90
Rot. Bonds3

About 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)

1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838302) has the molecular formula C17H21F7N4O5 and a molecular weight of 494.36 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155838302
Molecular FormulaC17H21F7N4O5
Molecular Weight494.36 g/mol
Exact Mass494.14
IUPAC Name1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19FN4O.2C2HF3O2/c1-17(2)7-13-8-18(5-10(13)6-19-9-13)12-15-3-11(14)4-16-12;2*3-2(4,5)1(6)7/h3-4,10H,5-9H2,1-2H3;2*(H,6,7)/t10-,13+;;/m1../s1
InChIKeyOKZJSUQGELAJBI-SRSVFUAYSA-N
XLogP1.90
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155838302) is 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OKZJSUQGELAJBI-SRSVFUAYSA-N. The full InChI is InChI=1S/C13H19FN4O.2C2HF3O2/c1-17(2)7-13-8-18(5-10(13)6-19-9-13)12-15-3-11(14)4-16-12;2*3-2(4,5)1(6)7/h3-4,10H,5-9H2,1-2H3;2*(H,6,7)/t10-,13+;;/m1../s1.
What are the key properties of 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)?
1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 494.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).