(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H25F7N4O5 — CID 155823803

About (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823803) has the molecular formula C20H25F7N4O5 and a molecular weight of 534.43 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823803
• Molecular Formula: C20H25F7N4O5
• Molecular Weight: 534.43 g/mol
• Exact Mass: 534.17
• IUPAC Name: (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23FN4O.2C2HF3O2/c17-13-8-18-16(19-9-13)21-10-12-4-3-7-22-15(12)14(11-21)20-5-1-2-6-20;2*3-2(4,5)1(6)7/h8-9,12,14-15H,1-7,10-11H2;2*(H,6,7)/t12-,14+,15-;;/m0../s1
• InChIKey: QOSDRZHZUIQMHO-CIRCTZLYSA-N
• XLogP: 2.96
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155823803) is (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QOSDRZHZUIQMHO-CIRCTZLYSA-N. The full InChI is InChI=1S/C16H23FN4O.2C2HF3O2/c17-13-8-18-16(19-9-13)21-10-12-4-3-7-22-15(12)14(11-21)20-5-1-2-6-20;2*3-2(4,5)1(6)7/h8-9,12,14-15H,1-7,10-11H2;2*(H,6,7)/t12-,14+,15-;;/m0../s1.

What are the key properties of (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 534.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).