1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5S — CID 127022677

About 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022677) has the molecular formula C22H30F6N4O5S and a molecular weight of 576.56 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022677
• Molecular Formula: C22H30F6N4O5S
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)N1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4OS.2C2HF3O2/c1-2-17(23)21-9-5-16-14(12-21)11-15(13-20-7-3-4-8-20)22(16)18-19-6-10-24-18;2*3-2(4,5)1(6)7/h6,10,14-16H,2-5,7-9,11-13H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1
• InChIKey: UFZJMHNOTPVVCE-JLLNIOTPSA-N
• XLogP: 3.71
• TPSA: 114.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 127022677) is 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is CCC(=O)N1CC[C@H]2[C@H](C[C@@H](CN3CCCC3)N2c2nccs2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UFZJMHNOTPVVCE-JLLNIOTPSA-N. The full InChI is InChI=1S/C18H28N4OS.2C2HF3O2/c1-2-17(23)21-9-5-16-14(12-21)11-15(13-20-7-3-4-8-20)22(16)18-19-6-10-24-18;2*3-2(4,5)1(6)7/h6,10,14-16H,2-5,7-9,11-13H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1.

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

1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-1-(1,3-thiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).