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

C23H21F2N5O3S — CID 144647123

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C23H21F2N5O3S/c1-34(31)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)33-23(24,25)32-20/h2-3,8-13,17H,4-7H2,1H3,(H,26,27)
InChIKeyZGMLRYSCGCVTND-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.35
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 144647123) has the molecular formula C23H21F2N5O3S and a molecular weight of 485.52 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-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-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID144647123
Molecular FormulaC23H21F2N5O3S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C23H21F2N5O3S/c1-34(31)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)33-23(24,25)32-20/h2-3,8-13,17H,4-7H2,1H3,(H,26,27)
InChIKeyZGMLRYSCGCVTND-UHFFFAOYSA-N
XLogP4.35
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylsulfinylpiperidin-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-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 144647123) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-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-methylsulfinylpiperidin-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-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)N1CCC(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-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZGMLRYSCGCVTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3S/c1-34(31)29-6-4-17(5-7-29)30-13-16(11-28-30)15-8-18-19(12-27-22(18)26-10-15)14-2-3-20-21(9-14)33-23(24,25)32-20/h2-3,8-13,17H,4-7H2,1H3,(H,26,27).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 485.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfinylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 144647123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).