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

C23H31F6N3O5S — CID 155825881

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

1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825881) has the molecular formula C23H31F6N3O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825881
• Molecular Formula: C23H31F6N3O5S
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.19
• IUPAC Name: 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N1[C@H](CN2CCCC2)C[C@@H]2CN(Cc3cccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3OS.2C2HF3O2/c1-15(23)22-17(13-20-7-2-3-8-20)11-16-12-21(9-6-19(16)22)14-18-5-4-10-24-18;2*3-2(4,5)1(6)7/h4-5,10,16-17,19H,2-3,6-9,11-14H2,1H3;2*(H,6,7)/t16-,17+,19+;;/m1../s1
• InChIKey: GTMHVKMLCPJBON-QYIUUPPSSA-N
• XLogP: 3.92
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155825881) is 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1[C@H](CN2CCCC2)C[C@@H]2CN(Cc3cccs3)CC[C@@H]21.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)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GTMHVKMLCPJBON-QYIUUPPSSA-N. The full InChI is InChI=1S/C19H29N3OS.2C2HF3O2/c1-15(23)22-17(13-20-7-2-3-8-20)11-16-12-21(9-6-19(16)22)14-18-5-4-10-24-18;2*3-2(4,5)1(6)7/h4-5,10,16-17,19H,2-3,6-9,11-14H2,1H3;2*(H,6,7)/t16-,17+,19+;;/m1../s1.

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

1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.57 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,7aS)-2-(pyrrolidin-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).