3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C24H23F2N5O2S — CID 144647144

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCSN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C24H23F2N5O2S/c1-2-34-30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)33-24(25,26)32-21/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28)
InChIKeyQFNZDPWMTMNROI-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.72
Rot. Bonds5

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 144647144) has the molecular formula C24H23F2N5O2S and a molecular weight of 483.54 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID144647144
Molecular FormulaC24H23F2N5O2S
Molecular Weight483.54 g/mol
Exact Mass483.15
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCSN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C24H23F2N5O2S/c1-2-34-30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)33-24(25,26)32-21/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28)
InChIKeyQFNZDPWMTMNROI-UHFFFAOYSA-N
XLogP5.72
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-(1,3-benzodioxol-5-yl)-7-[[(2R)-1-ethenylsulfonylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 137652864
3-(1,3-benzodioxol-5-yl)-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 155510459
3-(1,3-benzodioxol-5-yl)-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155526700
3-(1,3-benzodioxol-5-yl)-N-(piperidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155546585
3-(3-methoxyphenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 166626239
4-[4-(1,3-benzodioxol-5-yl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
CID 166628955
3-(3,4-dimethoxy-phenyl)-N-(3-pyridylmethyl) pyrazolo[1,5-a]pyrimidin-5-amine
CID 59662494

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 144647144) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-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-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCSN1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is QFNZDPWMTMNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2S/c1-2-34-30-7-5-18(6-8-30)31-14-17(12-29-31)16-9-19-20(13-28-23(19)27-11-16)15-3-4-21-22(10-15)33-24(25,26)32-21/h3-4,9-14,18H,2,5-8H2,1H3,(H,27,28).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 483.54 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-ethylsulfanylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144647144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).