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

C22H29F6N3O5 — CID 171696642

About (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 171696642) has the molecular formula C22H29F6N3O5 and a molecular weight of 529.48 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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: 171696642
• Molecular Formula: C22H29F6N3O5
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.20
• IUPAC Name: (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nc1
• InChI: InChI=1S/C18H27N3O.2C2HF3O2/c1-2-8-19-16(7-1)13-20-12-15-6-5-11-22-18(15)17(14-20)21-9-3-4-10-21;2*3-2(4,5)1(6)7/h1-2,7-8,15,17-18H,3-6,9-14H2;2*(H,6,7)/t15-,17+,18-;;/m0../s1
• InChIKey: QFMXINRTFOIOGB-DUWHWJALSA-N
• XLogP: 3.42
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 171696642) is (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)nc1.

What is the InChIKey of (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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 QFMXINRTFOIOGB-DUWHWJALSA-N. The full InChI is InChI=1S/C18H27N3O.2C2HF3O2/c1-2-8-19-16(7-1)13-20-12-15-6-5-11-22-18(15)17(14-20)21-9-3-4-10-21;2*3-2(4,5)1(6)7/h1-2,7-8,15,17-18H,3-6,9-14H2;2*(H,6,7)/t15-,17+,18-;;/m0../s1.

What are the key properties of (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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 529.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-6-(pyridin-2-ylmethyl)-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 171696642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).