1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid

C20H29F3N4O5S2 — CID 155848934

About 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848934) has the molecular formula C20H29F3N4O5S2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155848934
• Molecular Formula: C20H29F3N4O5S2
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.15
• IUPAC Name: 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CC2(CCN(S(C)(=O)=O)C2)C2C1CCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O3S2.C2HF3O2/c1-13-19-15(10-26-13)9-20-7-4-5-16-17(20)18(12-22(16)14(2)23)6-8-21(11-18)27(3,24)25;3-2(4,5)1(6)7/h10,16-17H,4-9,11-12H2,1-3H3;(H,6,7)
• InChIKey: JEPKKXHBHOGEOB-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155848934) is 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CC2(CCN(S(C)(=O)=O)C2)C2C1CCCN2Cc1csc(C)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is JEPKKXHBHOGEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2.C2HF3O2/c1-13-19-15(10-26-13)9-20-7-4-5-16-17(20)18(12-22(16)14(2)23)6-8-21(11-18)27(3,24)25;3-2(4,5)1(6)7/h10,16-17H,4-9,11-12H2,1-3H3;(H,6,7).

What are the key properties of 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 526.60 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-methylsulfonyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[2,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).