4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C22H23F7N4O6 — CID 155827985

About 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827985) has the molecular formula C22H23F7N4O6 and a molecular weight of 572.43 g/mol. Its IUPAC name is 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827985
• Molecular Formula: C22H23F7N4O6
• Molecular Weight: 572.43 g/mol
• Exact Mass: 572.15
• IUPAC Name: 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1OCC12CCCOC1CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21FN4O2.2C2HF3O2/c19-14-4-1-7-20-16(14)25-13-18-6-2-11-24-15(18)5-10-23(12-18)17-21-8-3-9-22-17;2*3-2(4,5)1(6)7/h1,3-4,7-9,15H,2,5-6,10-13H2;2*(H,6,7)
• InChIKey: MZHSZBPASFSYDG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.43
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155827985) is 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1OCC12CCCOC1CCN(c1ncccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MZHSZBPASFSYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2.2C2HF3O2/c19-14-4-1-7-20-16(14)25-13-18-6-2-11-24-15(18)5-10-23(12-18)17-21-8-3-9-22-17;2*3-2(4,5)1(6)7/h1,3-4,7-9,15H,2,5-6,10-13H2;2*(H,6,7).

What are the key properties of 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4a-[(3-fluoro-2-pyridinyl)oxymethyl]-6-pyrimidin-2-yl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).