thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C24H21F6N3O5S2 — CID 155853196

IUPACthiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CC2(CCN(Cc3ccsc3)C2)c2ncccc21
InChIInChI=1S/C20H19N3OS2.2C2HF3O2/c24-19(16-4-9-26-12-16)23-14-20(18-17(23)2-1-6-21-18)5-7-22(13-20)10-15-3-8-25-11-15;2*3-2(4,5)1(6)7/h1-4,6,8-9,11-12H,5,7,10,13-14H2;2*(H,6,7)
InChIKeyQTNCWJPOHFEZKQ-UHFFFAOYSA-N
MW609.57 g/mol
LogP5.28
Rot. Bonds3

About thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)

thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853196) has the molecular formula C24H21F6N3O5S2 and a molecular weight of 609.57 g/mol. Its IUPAC name is thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namethiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853196
Molecular FormulaC24H21F6N3O5S2
Molecular Weight609.57 g/mol
Exact Mass609.08
IUPAC Namethiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CC2(CCN(Cc3ccsc3)C2)c2ncccc21
InChIInChI=1S/C20H19N3OS2.2C2HF3O2/c24-19(16-4-9-26-12-16)23-14-20(18-17(23)2-1-6-21-18)5-7-22(13-20)10-15-3-8-25-11-15;2*3-2(4,5)1(6)7/h1-4,6,8-9,11-12H,5,7,10,13-14H2;2*(H,6,7)
InChIKeyQTNCWJPOHFEZKQ-UHFFFAOYSA-N
XLogP5.28
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[1'-[(4-fluorophenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155826070
(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843761
[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
CID 131672315
[1'-(2-methyl-1,3-thiazole-4-carbonyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155861615
2-(furan-2-yl)-1-[1-(thiophene-3-carbonyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155860263
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845816
(4R,5S)-4-(pyridin-3-yloxymethyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862161
(2-methylfuran-3-yl)-[7-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155845085
2-ethyl-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155841735

Frequently Asked Questions

What is the IUPAC name of thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155853196) is thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CC2(CCN(Cc3ccsc3)C2)c2ncccc21.
What is the InChIKey of thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QTNCWJPOHFEZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2.2C2HF3O2/c24-19(16-4-9-26-12-16)23-14-20(18-17(23)2-1-6-21-18)5-7-22(13-20)10-15-3-8-25-11-15;2*3-2(4,5)1(6)7/h1-4,6,8-9,11-12H,5,7,10,13-14H2;2*(H,6,7).
What are the key properties of thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 609.57 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-yl-[1'-(thiophen-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).