[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H20F4N4O5 — CID 155824265

About [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155824265) has the molecular formula C17H20F4N4O5 and a molecular weight of 436.36 g/mol. Its IUPAC name is [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155824265
• Molecular Formula: C17H20F4N4O5
• Molecular Weight: 436.36 g/mol
• Exact Mass: 436.14
• IUPAC Name: [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21)N1CCCO1
• InChI: InChI=1S/C15H19FN4O3.C2HF3O2/c16-11-4-17-15(18-5-11)19-6-10-8-22-9-13(12(10)7-19)14(21)20-2-1-3-23-20;3-2(4,5)1(6)7/h4-5,10,12-13H,1-3,6-9H2;(H,6,7)/t10-,12-,13+;/m1./s1
• InChIKey: QMBDBMPEMAXKRJ-OLNVGVAHSA-N
• XLogP: 1.11
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155824265) is [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21)N1CCCO1.

What is the InChIKey of [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is QMBDBMPEMAXKRJ-OLNVGVAHSA-N. The full InChI is InChI=1S/C15H19FN4O3.C2HF3O2/c16-11-4-17-15(18-5-11)19-6-10-8-22-9-13(12(10)7-19)14(21)20-2-1-3-23-20;3-2(4,5)1(6)7/h4-5,10,12-13H,1-3,6-9H2;(H,6,7)/t10-,12-,13+;/m1./s1.

What are the key properties of [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?

[(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7R,7aR)-2-(5-fluoropyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).