4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C25H29F9N4O7S — CID 155852030

About 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852030) has the molecular formula C25H29F9N4O7S and a molecular weight of 700.58 g/mol. Its IUPAC name is 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852030
• Molecular Formula: C25H29F9N4O7S
• Molecular Weight: 700.58 g/mol
• Exact Mass: 700.16
• IUPAC Name: 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: CO[C@@H]1CCN(Cc2cccnc2)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4OS.3C2HF3O2/c1-14-21-16(13-25-14)10-22-11-17-18(12-22)23(7-5-19(17)24-2)9-15-4-3-6-20-8-15;3*3-2(4,5)1(6)7/h3-4,6,8,13,17-19H,5,7,9-12H2,1-2H3;3*(H,6,7)/t17-,18+,19+;;;/m0.../s1
• InChIKey: COTUKMCKSYOKQL-USZTXGDLSA-N
• XLogP: 4.47
• TPSA: 153.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.58
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155852030) is 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is CO[C@@H]1CCN(Cc2cccnc2)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is COTUKMCKSYOKQL-USZTXGDLSA-N. The full InChI is InChI=1S/C19H26N4OS.3C2HF3O2/c1-14-21-16(13-25-14)10-22-11-17-18(12-22)23(7-5-19(17)24-2)9-15-4-3-6-20-8-15;3*3-2(4,5)1(6)7/h3-4,6,8,13,17-19H,5,7,9-12H2,1-2H3;3*(H,6,7)/t17-,18+,19+;;;/m0.../s1.

What are the key properties of 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 700.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).