(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C19H20F3N3O5S2 — CID 155843761

IUPAC(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CN(C(=O)c3ccsc3)c3cccnc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3S2.C2HF3O2/c1-2-25(22,23)19-8-6-17(11-19)12-20(14-4-3-7-18-15(14)17)16(21)13-5-9-24-10-13;3-2(4,5)1(6)7/h3-5,7,9-10H,2,6,8,11-12H2,1H3;(H,6,7)
InChIKeyJVUGBEUXPJXXRH-UHFFFAOYSA-N
MW491.51 g/mol
LogP2.73
Rot. Bonds3

About (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843761) has the molecular formula C19H20F3N3O5S2 and a molecular weight of 491.51 g/mol. Its IUPAC name is (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155843761
Molecular FormulaC19H20F3N3O5S2
Molecular Weight491.51 g/mol
Exact Mass491.08
IUPAC Name(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CN(C(=O)c3ccsc3)c3cccnc32)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N3O3S2.C2HF3O2/c1-2-25(22,23)19-8-6-17(11-19)12-20(14-4-3-7-18-15(14)17)16(21)13-5-9-24-10-13;3-2(4,5)1(6)7/h3-5,7,9-10H,2,6,8,11-12H2,1H3;(H,6,7)
InChIKeyJVUGBEUXPJXXRH-UHFFFAOYSA-N
XLogP2.73
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
[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'-(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
1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 171692906
[1'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
CID 131672315
(2-ethylsulfonyl-2,9-diazaspiro[4.5]decan-9-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155845554
7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155827489
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310
[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827685
7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155826705

Frequently Asked Questions

What is the IUPAC name of (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155843761) is (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CN(C(=O)c3ccsc3)c3cccnc32)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is JVUGBEUXPJXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2.C2HF3O2/c1-2-25(22,23)19-8-6-17(11-19)12-20(14-4-3-7-18-15(14)17)16(21)13-5-9-24-10-13;3-2(4,5)1(6)7/h3-5,7,9-10H,2,6,8,11-12H2,1H3;(H,6,7).
What are the key properties of (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 491.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).