(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 155854262

About (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854262) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854262
• Molecular Formula: C22H25F6N3O6S
• Molecular Weight: 573.51 g/mol
• Exact Mass: 573.14
• IUPAC Name: (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1csc(CN2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-12-24-17(20-13)10-21-9-16(18-15(21)5-3-7-22-18)23-11-14-4-2-6-19-8-14;2*3-2(4,5)1(6)7/h2,4,6,8,12,15-16,18H,3,5,7,9-11H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1
• InChIKey: JBWGDUZZCYQZPT-JQVFSJMQSA-N
• XLogP: 4.06
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155854262) is (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-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 (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1csc(CN2C[C@@H](OCc3cccnc3)[C@H]3OCCC[C@H]32)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JBWGDUZZCYQZPT-JQVFSJMQSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-13-12-24-17(20-13)10-21-9-16(18-15(21)5-3-7-22-18)23-11-14-4-2-6-19-8-14;2*3-2(4,5)1(6)7/h2,4,6,8,12,15-16,18H,3,5,7,9-11H2,1H3;2*(H,6,7)/t15-,16-,18+;;/m1../s1.

What are the key properties of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).