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

C17H18F6N4O4 — CID 155848098

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

2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848098) has the molecular formula C17H18F6N4O4 and a molecular weight of 456.34 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155848098
• Molecular Formula: C17H18F6N4O4
• Molecular Weight: 456.34 g/mol
• Exact Mass: 456.12
• IUPAC Name: 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2)N1CC(F)(F)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2.C2HF3O2/c16-11-2-19-13(20-3-11)21-4-10-5-24-9-14(10,6-21)1-12(23)22-7-15(17,18)8-22;3-2(4,5)1(6)7/h2-3,10H,1,4-9H2;(H,6,7)/t10-,14+;/m1./s1
• InChIKey: ILTZWNWQYVFQBP-LOSLGVLSSA-N
• XLogP: 1.57
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.34
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155848098) is 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2)N1CC(F)(F)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is ILTZWNWQYVFQBP-LOSLGVLSSA-N. The full InChI is InChI=1S/C15H17F3N4O2.C2HF3O2/c16-11-2-19-13(20-3-11)21-4-10-5-24-9-14(10,6-21)1-12(23)22-7-15(17,18)8-22;3-2(4,5)1(6)7/h2-3,10H,1,4-9H2;(H,6,7)/t10-,14+;/m1./s1.

What are the key properties of 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid?

2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(3,3-difluoroazetidin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).