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

C24H28F9N5O6S — CID 127022335

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

2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022335) has the molecular formula C24H28F9N5O6S and a molecular weight of 685.57 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022335
• Molecular Formula: C24H28F9N5O6S
• Molecular Weight: 685.57 g/mol
• Exact Mass: 685.16
• IUPAC Name: 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(C[C@@H]2C[C@@H]3CN(CC4CC4)CC[C@@H]3N2c2nccs2)c1
• InChI: InChI=1S/C18H25N5S.3C2HF3O2/c1-5-20-22(7-1)13-16-10-15-12-21(11-14-2-3-14)8-4-17(15)23(16)18-19-6-9-24-18;3*3-2(4,5)1(6)7/h1,5-7,9,14-17H,2-4,8,10-13H2;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1
• InChIKey: OAFRHROLDCNILN-JTSCSUQCSA-N
• XLogP: 4.62
• 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	685.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 127022335) is 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(C[C@@H]2C[C@@H]3CN(CC4CC4)CC[C@@H]3N2c2nccs2)c1.

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

The InChIKey is OAFRHROLDCNILN-JTSCSUQCSA-N. The full InChI is InChI=1S/C18H25N5S.3C2HF3O2/c1-5-20-22(7-1)13-16-10-15-12-21(11-14-2-3-14)8-4-17(15)23(16)18-19-6-9-24-18;3*3-2(4,5)1(6)7/h1,5-7,9,14-17H,2-4,8,10-13H2;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1.

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

2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.57 g/mol, XLogP of 4.62, 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)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).