1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid

C21H22F3N3O3 — CID 171693310

IUPAC1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(C1)CN(Cc1ccccc1)c1cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O.C2HF3O2/c1-15(23)21-11-9-19(13-21)14-22(12-16-6-3-2-4-7-16)17-8-5-10-20-18(17)19;3-2(4,5)1(6)7/h2-8,10H,9,11-14H2,1H3;(H,6,7)
InChIKeyMPMUDICBNHQYOU-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.23
Rot. Bonds2

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

1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 171693310) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID171693310
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCC2(C1)CN(Cc1ccccc1)c1cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N3O.C2HF3O2/c1-15(23)21-11-9-19(13-21)14-22(12-16-6-3-2-4-7-16)17-8-5-10-20-18(17)19;3-2(4,5)1(6)7/h2-8,10H,9,11-14H2,1H3;(H,6,7)
InChIKeyMPMUDICBNHQYOU-UHFFFAOYSA-N
XLogP3.23
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
2-(4-methylphenyl)-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155864894
(5-methylfuran-2-yl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 171694567
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'-[(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
3-phenyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131672280
3-methyl-1-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]butan-1-one
CID 131669738
1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131669706
1-benzyl-1'-(furan-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131669703
(1-methyl-1,2,4-triazol-3-yl)-[1-(pyridin-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone
CID 131679801
N,N-dimethyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-sulfonamide
CID 131669740
1'-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131672294

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid (CID 171693310) is 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC2(C1)CN(Cc1ccccc1)c1cccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MPMUDICBNHQYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.C2HF3O2/c1-15(23)21-11-9-19(13-21)14-22(12-16-6-3-2-4-7-16)17-8-5-10-20-18(17)19;3-2(4,5)1(6)7/h2-8,10H,9,11-14H2,1H3;(H,6,7).
What are the key properties of 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).