[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)

C26H22F7N3O5S — CID 155826070

IUPAC[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CC2(CCN(Cc3ccc(F)cc3)C2)c2ncccc21
InChIInChI=1S/C22H20FN3OS.2C2HF3O2/c23-18-5-3-16(4-6-18)12-25-10-8-22(14-25)15-26(19-2-1-9-24-20(19)22)21(27)17-7-11-28-13-17;2*3-2(4,5)1(6)7/h1-7,9,11,13H,8,10,12,14-15H2;2*(H,6,7)
InChIKeyXCCVOQCJSXNVQX-UHFFFAOYSA-N
MW621.53 g/mol
LogP5.35
Rot. Bonds3

About [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)

[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) (PubChem CID 155826070) has the molecular formula C26H22F7N3O5S and a molecular weight of 621.53 g/mol. Its IUPAC name is [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).

Molecular Properties

Compound Name[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)
PubChem CID155826070
Molecular FormulaC26H22F7N3O5S
Molecular Weight621.53 g/mol
Exact Mass621.12
IUPAC Name[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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CC2(CCN(Cc3ccc(F)cc3)C2)c2ncccc21
InChIInChI=1S/C22H20FN3OS.2C2HF3O2/c23-18-5-3-16(4-6-18)12-25-10-8-22(14-25)15-26(19-2-1-9-24-20(19)22)21(27)17-7-11-28-13-17;2*3-2(4,5)1(6)7/h1-7,9,11,13H,8,10,12,14-15H2;2*(H,6,7)
InChIKeyXCCVOQCJSXNVQX-UHFFFAOYSA-N
XLogP5.35
TPSA111.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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'-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
1'-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131672294
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011
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
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
thiophen-3-yl-[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155829071
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310

Frequently Asked Questions

What is the IUPAC name of [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)?
The IUPAC name of [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) is [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).
What is the SMILES notation for [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)?
The canonical SMILES for [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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccsc1)N1CC2(CCN(Cc3ccc(F)cc3)C2)c2ncccc21.
What is the InChIKey of [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)?
The InChIKey is XCCVOQCJSXNVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS.2C2HF3O2/c23-18-5-3-16(4-6-18)12-25-10-8-22(14-25)15-26(19-2-1-9-24-20(19)22)21(27)17-7-11-28-13-17;2*3-2(4,5)1(6)7/h1-7,9,11,13H,8,10,12,14-15H2;2*(H,6,7).
What are the key properties of [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)?
[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) has a molecular weight of 621.53 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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) is sourced from PubChem (CID 155826070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).