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

C22H24F6N4O6S — CID 171692906

IUPAC1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3cccnc3)c3cccnc32)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.2C2HF3O2/c1-2-25(23,24)22-10-7-18(14-22)13-21(12-15-5-3-8-19-11-15)16-6-4-9-20-17(16)18;2*3-2(4,5)1(6)7/h3-6,8-9,11H,2,7,10,12-14H2,1H3;2*(H,6,7)
InChIKeyPNDIOTKESQOLLO-UHFFFAOYSA-N
MW586.51 g/mol
LogP3.06
Rot. Bonds4

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

1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (PubChem CID 171692906) has the molecular formula C22H24F6N4O6S and a molecular weight of 586.51 g/mol. Its IUPAC name is 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
PubChem CID171692906
Molecular FormulaC22H24F6N4O6S
Molecular Weight586.51 g/mol
Exact Mass586.13
IUPAC Name1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
SMILESCCS(=O)(=O)N1CCC2(CN(Cc3cccnc3)c3cccnc32)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N4O2S.2C2HF3O2/c1-2-25(23,24)22-10-7-18(14-22)13-21(12-15-5-3-8-19-11-15)16-6-4-9-20-17(16)18;2*3-2(4,5)1(6)7/h3-6,8-9,11H,2,7,10,12-14H2,1H3;2*(H,6,7)
InChIKeyPNDIOTKESQOLLO-UHFFFAOYSA-N
XLogP3.06
TPSA141.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155826705
(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
N,N-dimethyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-sulfonamide
CID 131669740
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
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
(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-(1-benzylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 171693310
9-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155840778
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'-ethylsulfonylspiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1-yl)-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843761
3-ethylsulfonyl-11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155857687

Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) (CID 171692906) is 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)N1CCC2(CN(Cc3cccnc3)c3cccnc32)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PNDIOTKESQOLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S.2C2HF3O2/c1-2-25(23,24)22-10-7-18(14-22)13-21(12-15-5-3-8-19-11-15)16-6-4-9-20-17(16)18;2*3-2(4,5)1(6)7/h3-6,8-9,11H,2,7,10,12-14H2,1H3;2*(H,6,7).
What are the key properties of 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)?
1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.51 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171692906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).