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

C20H27F6N3O5S — CID 155832355

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

(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155832355) has the molecular formula C20H27F6N3O5S and a molecular weight of 535.51 g/mol. Its IUPAC name is (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-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)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155832355
• Molecular Formula: C20H27F6N3O5S
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.16
• IUPAC Name: (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-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.c1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)n1
• InChI: InChI=1S/C16H25N3OS.2C2HF3O2/c1-2-7-19(6-1)14-11-18(12-15-17-5-9-21-15)10-13-4-3-8-20-16(13)14;2*3-2(4,5)1(6)7/h5,9,13-14,16H,1-4,6-8,10-12H2;2*(H,6,7)/t13-,14+,16-;;/m0../s1
• InChIKey: BFFKUIDRVNIRKY-CENZDPRASA-N
• XLogP: 3.48
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-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)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155832355) is (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-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)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-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)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-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.c1csc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCCC3)C2)n1.

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

The InChIKey is BFFKUIDRVNIRKY-CENZDPRASA-N. The full InChI is InChI=1S/C16H25N3OS.2C2HF3O2/c1-2-7-19(6-1)14-11-18(12-15-17-5-9-21-15)10-13-4-3-8-20-16(13)14;2*3-2(4,5)1(6)7/h5,9,13-14,16H,1-4,6-8,10-12H2;2*(H,6,7)/t13-,14+,16-;;/m0../s1.

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

(4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.51 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8R,8aS)-8-pyrrolidin-1-yl-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).