1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)

C21H29F9N4O6S — CID 155847336

About 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)

1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155847336) has the molecular formula C21H29F9N4O6S and a molecular weight of 636.53 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847336
• Molecular Formula: C21H29F9N4O6S
• Molecular Weight: 636.53 g/mol
• Exact Mass: 636.17
• IUPAC Name: 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C[C@@H]1C[C@@H]2CN(Cc3nccs3)CC[C@@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H26N4S.3C2HF3O2/c1-17(2)10-13-8-12-9-19(6-4-14(12)18(13)3)11-15-16-5-7-20-15;3*3-2(4,5)1(6)7/h5,7,12-14H,4,6,8-11H2,1-3H3;3*(H,6,7)/t12-,13+,14+;;;/m1.../s1
• InChIKey: WCIUVVGUJLCDPL-MHVWMLTCSA-N
• XLogP: 3.50
• TPSA: 134.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) (CID 155847336) is 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) is CN(C)C[C@@H]1C[C@@H]2CN(Cc3nccs3)CC[C@@H]2N1C.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 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WCIUVVGUJLCDPL-MHVWMLTCSA-N. The full InChI is InChI=1S/C15H26N4S.3C2HF3O2/c1-17(2)10-13-8-12-9-19(6-4-14(12)18(13)3)11-15-16-5-7-20-15;3*3-2(4,5)1(6)7/h5,7,12-14H,4,6,8-11H2,1-3H3;3*(H,6,7)/t12-,13+,14+;;;/m1.../s1.

What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)?

1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 636.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).