3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine

C23H22F2N5O2+ — CID 123257634

IUPAC3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC[n+]1cc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)cn1C1CCNCC1
InChIInChI=1S/C23H22F2N5O2/c1-29-12-15(13-30(29)16-5-7-26-8-6-16)14-9-18-19(11-28-22(18)27-10-14)17-3-2-4-20-21(17)32-23(24,25)31-20/h2-4,9-13,16,26H,5-8H2,1H3,(H,27,28)/q+1
InChIKeyIBUODDVJSSCRHB-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.77
Rot. Bonds3

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

3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123257634) has the molecular formula C23H22F2N5O2+ and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID123257634
Molecular FormulaC23H22F2N5O2+
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESC[n+]1cc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)cn1C1CCNCC1
InChIInChI=1S/C23H22F2N5O2/c1-29-12-15(13-30(29)16-5-7-26-8-6-16)14-9-18-19(11-28-22(18)27-10-14)17-3-2-4-20-21(17)32-23(24,25)31-20/h2-4,9-13,16,26H,5-8H2,1H3,(H,27,28)/q+1
InChIKeyIBUODDVJSSCRHB-UHFFFAOYSA-N
XLogP3.77
TPSA67.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ret-IN-3
CID 146018674
3-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 24866033
5-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 118709567
5-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-amine
CID 118709569
1-[5-[3-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N-methylmethanamine
CID 135497840
3-(4-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 146274585
5-(3,4-dimethoxyphenyl)-3-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine
CID 164624607
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 1304420
3-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 145965049
3-(6-methoxy-2,3-dihydro-1H-isoindol-5-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 145971398
3-(6-methoxy-2-methyl-1,3-dihydroisoindol-5-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 145975400
3-(1,3-benzodioxol-5-yl)-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 155510459

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 123257634) is 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine is C[n+]1cc(-c2cnc3[nH]cc(-c4cccc5c4OC(F)(F)O5)c3c2)cn1C1CCNCC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IBUODDVJSSCRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N5O2/c1-29-12-15(13-30(29)16-5-7-26-8-6-16)14-9-18-19(11-28-22(18)27-10-14)17-3-2-4-20-21(17)32-23(24,25)31-20/h2-4,9-13,16,26H,5-8H2,1H3,(H,27,28)/q+1.
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 438.46 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-(1-methyl-2-piperidin-4-ylpyrazol-1-ium-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123257634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).