[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

C22H19F3N4O4S2 — CID 155861615

IUPAC[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
SMILESCc1nc(C(=O)N2CCC3(C2)CN(C(=O)c2ccsc2)c2cccnc23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2S2.C2HF3O2/c1-13-22-15(10-28-13)19(26)23-7-5-20(11-23)12-24(16-3-2-6-21-17(16)20)18(25)14-4-8-27-9-14;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,11-12H2,1H3;(H,6,7)
InChIKeyBSUAIOLNRAOWRD-UHFFFAOYSA-N
MW524.55 g/mol
LogP3.99
Rot. Bonds2

About [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

[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 (PubChem CID 155861615) has the molecular formula C22H19F3N4O4S2 and a molecular weight of 524.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155861615
Molecular FormulaC22H19F3N4O4S2
Molecular Weight524.55 g/mol
Exact Mass524.08
IUPAC Name[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
SMILESCc1nc(C(=O)N2CCC3(C2)CN(C(=O)c2ccsc2)c2cccnc23)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18N4O2S2.C2HF3O2/c1-13-22-15(10-28-13)19(26)23-7-5-20(11-23)12-24(16-3-2-6-21-17(16)20)18(25)14-4-8-27-9-14;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,11-12H2,1H3;(H,6,7)
InChIKeyBSUAIOLNRAOWRD-UHFFFAOYSA-N
XLogP3.99
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843761
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
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'-[(3-methoxyphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl]-thiophen-3-ylmethanone
CID 131672315
7-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155827489
9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744317
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-methylphenyl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 155865655
(9-methyl-2,9-diazaspiro[4.5]decan-2-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155856040
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 80707453

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nc(C(=O)N2CCC3(C2)CN(C(=O)c2ccsc2)c2cccnc23)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is BSUAIOLNRAOWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2.C2HF3O2/c1-13-22-15(10-28-13)19(26)23-7-5-20(11-23)12-24(16-3-2-6-21-17(16)20)18(25)14-4-8-27-9-14;3-2(4,5)1(6)7/h2-4,6,8-10H,5,7,11-12H2,1H3;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 524.55 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155861615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).