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

C24H30F9N5O6S — CID 155852711

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

2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852711) has the molecular formula C24H30F9N5O6S and a molecular weight of 687.58 g/mol. Its IUPAC name is 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852711
• Molecular Formula: C24H30F9N5O6S
• Molecular Weight: 687.58 g/mol
• Exact Mass: 687.18
• IUPAC Name: 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[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/C18H27N5S.3C2HF3O2/c1-14(2)23-16(12-22-7-3-5-20-22)10-15-11-21(8-4-17(15)23)13-18-19-6-9-24-18;3*3-2(4,5)1(6)7/h3,5-7,9,14-17H,4,8,10-13H2,1-2H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1
• InChIKey: AAKVBOHLMMJUAA-JTSCSUQCSA-N
• XLogP: 4.61
• TPSA: 149.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 155852711) is 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is CC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[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 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AAKVBOHLMMJUAA-JTSCSUQCSA-N. The full InChI is InChI=1S/C18H27N5S.3C2HF3O2/c1-14(2)23-16(12-22-7-3-5-20-22)10-15-11-21(8-4-17(15)23)13-18-19-6-9-24-18;3*3-2(4,5)1(6)7/h3,5-7,9,14-17H,4,8,10-13H2,1-2H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1.

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

2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 687.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3aR,7aS)-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).