(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H23F6N3O6S — CID 155860359

About (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860359) has the molecular formula C21H23F6N3O6S and a molecular weight of 559.49 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860359
• Molecular Formula: C21H23F6N3O6S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.12
• IUPAC Name: (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@H]23)nc1
• InChI: InChI=1S/C17H21N3O2S.2C2HF3O2/c1-2-6-18-13(4-1)12-22-15-10-20(11-16-19-7-9-23-16)14-5-3-8-21-17(14)15;2*3-2(4,5)1(6)7/h1-2,4,6-7,9,14-15,17H,3,5,8,10-12H2;2*(H,6,7)/t14-,15+,17+;;/m1../s1
• InChIKey: MOADNEUQIMJDIY-JDPULDLWSA-N
• XLogP: 3.75
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155860359) is (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2CN(Cc3nccs3)[C@@H]3CCCO[C@H]23)nc1.

What is the InChIKey of (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MOADNEUQIMJDIY-JDPULDLWSA-N. The full InChI is InChI=1S/C17H21N3O2S.2C2HF3O2/c1-2-6-18-13(4-1)12-22-15-10-20(11-16-19-7-9-23-16)14-5-3-8-21-17(14)15;2*3-2(4,5)1(6)7/h1-2,4,6-7,9,14-15,17H,3,5,8,10-12H2;2*(H,6,7)/t14-,15+,17+;;/m1../s1.

What are the key properties of (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aR)-3-(pyridin-2-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).