6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H25F7N4O6 — CID 155845053

About 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845053) has the molecular formula C23H25F7N4O6 and a molecular weight of 586.46 g/mol. Its IUPAC name is 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845053
• Molecular Formula: C23H25F7N4O6
• Molecular Weight: 586.46 g/mol
• Exact Mass: 586.17
• IUPAC Name: 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2CCC3OCCCC3(COCc3ccncc3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H23FN4O2.2C2HF3O2/c20-16-10-22-18(23-11-16)24-8-4-17-19(13-24,5-1-9-26-17)14-25-12-15-2-6-21-7-3-15;2*3-2(4,5)1(6)7/h2-3,6-7,10-11,17H,1,4-5,8-9,12-14H2;2*(H,6,7)
• InChIKey: MZGXIAWGTLGLMI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155845053) is 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-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 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCC3OCCCC3(COCc3ccncc3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is MZGXIAWGTLGLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.2C2HF3O2/c20-16-10-22-18(23-11-16)24-8-4-17-19(13-24,5-1-9-26-17)14-25-12-15-2-6-21-7-3-15;2*3-2(4,5)1(6)7/h2-3,6-7,10-11,17H,1,4-5,8-9,12-14H2;2*(H,6,7).

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

6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-fluoropyrimidin-2-yl)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).