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

C22H20F2N6O4S — CID 90226199

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCN(c2cnn(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c2)CC1
InChIInChI=1S/C22H20F2N6O4S/c1-35(31,32)29-6-4-28(5-7-29)16-11-27-30(13-16)15-9-17-18(12-26-21(17)25-10-15)14-2-3-19-20(8-14)34-22(23,24)33-19/h2-3,8-13H,4-7H2,1H3,(H,25,26)
InChIKeyWTOKRZPAMZJTNL-UHFFFAOYSA-N
MW502.50 g/mol
LogP2.82
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90226199) has the molecular formula C22H20F2N6O4S and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90226199
Molecular FormulaC22H20F2N6O4S
Molecular Weight502.50 g/mol
Exact Mass502.12
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCN(c2cnn(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)c2)CC1
InChIInChI=1S/C22H20F2N6O4S/c1-35(31,32)29-6-4-28(5-7-29)16-11-27-30(13-16)15-9-17-18(12-26-21(17)25-10-15)14-2-3-19-20(8-14)34-22(23,24)33-19/h2-3,8-13H,4-7H2,1H3,(H,25,26)
InChIKeyWTOKRZPAMZJTNL-UHFFFAOYSA-N
XLogP2.82
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90226199) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine is CS(=O)(=O)N1CCN(c2cnn(-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-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is WTOKRZPAMZJTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O4S/c1-35(31,32)29-6-4-28(5-7-29)16-11-27-30(13-16)15-9-17-18(12-26-21(17)25-10-15)14-2-3-19-20(8-14)34-22(23,24)33-19/h2-3,8-13H,4-7H2,1H3,(H,25,26).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 502.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).