3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine

C24H23F2N4O4S+ — CID 123735490

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCC([N+]2=CC(c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)=C2)CC1
InChIInChI=1S/C24H23F2N4O4S/c1-2-35(31,32)30-7-5-18(6-8-30)29-13-17(14-29)16-9-19-20(12-28-23(19)27-11-16)15-3-4-21-22(10-15)34-24(25,26)33-21/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28)/q+1
InChIKeyGRLYFMVYRAQVGW-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.80
Rot. Bonds5

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123735490) has the molecular formula C24H23F2N4O4S+ and a molecular weight of 501.54 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID123735490
Molecular FormulaC24H23F2N4O4S+
Molecular Weight501.54 g/mol
Exact Mass501.14
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCC([N+]2=CC(c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)=C2)CC1
InChIInChI=1S/C24H23F2N4O4S/c1-2-35(31,32)30-7-5-18(6-8-30)29-13-17(14-29)16-9-19-20(12-28-23(19)27-11-16)15-3-4-21-22(10-15)34-24(25,26)33-21/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28)/q+1
InChIKeyGRLYFMVYRAQVGW-UHFFFAOYSA-N
XLogP3.80
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-(4-Aminocyclohexyl)-5-(1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 168282313
5-(3,4-Dimethoxyphenyl)-3-(4-pyridinyl)-1h-pyrrolo[2,3-b]pyridine
CID 11953179
N-(5-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 50925576
N-(3-(3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)benzenesulfonamide
CID 52950013
3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57598055
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59699896
5-(3,4-Dimethoxyphenyl)-3-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 59699998
3,5-bis(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 72792686
3-(3,4-dimethoxyphenyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 118709543
3-(3,4-dimethoxyphenyl)-5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 118709544
3-(3,4-dimethoxyphenyl)-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 118709545
3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118709551

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine (CID 123735490) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine is CCS(=O)(=O)N1CCC([N+]2=CC(c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)=C2)CC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is GRLYFMVYRAQVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N4O4S/c1-2-35(31,32)30-7-5-18(6-8-30)29-13-17(14-29)16-9-19-20(12-28-23(19)27-11-16)15-3-4-21-22(10-15)34-24(25,26)33-21/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28)/q+1.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 501.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)azet-1-ium-3-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123735490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).