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

C25H25F2N5O4S — CID 90221213

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C25H25F2N5O4S/c1-2-9-37(33,34)31-7-5-19(6-8-31)32-15-18(13-30-32)17-10-20-21(14-29-24(20)28-12-17)16-3-4-22-23(11-16)36-25(26,27)35-22/h3-4,10-15,19H,2,5-9H2,1H3,(H,28,29)
InChIKeyFGLIWEYWTVXWIS-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.79
Rot. Bonds6

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

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221213) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-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-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221213
Molecular FormulaC25H25F2N5O4S
Molecular Weight529.57 g/mol
Exact Mass529.16
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C25H25F2N5O4S/c1-2-9-37(33,34)31-7-5-19(6-8-31)32-15-18(13-30-32)17-10-20-21(14-29-24(20)28-12-17)16-3-4-22-23(11-16)36-25(26,27)35-22/h3-4,10-15,19H,2,5-9H2,1H3,(H,28,29)
InChIKeyFGLIWEYWTVXWIS-UHFFFAOYSA-N
XLogP4.79
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-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-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90221213) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-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-propylsulfonylpiperidin-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-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CCCS(=O)(=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-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is FGLIWEYWTVXWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c1-2-9-37(33,34)31-7-5-19(6-8-31)32-15-18(13-30-32)17-10-20-21(14-29-24(20)28-12-17)16-3-4-22-23(11-16)36-25(26,27)35-22/h3-4,10-15,19H,2,5-9H2,1H3,(H,28,29).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 529.57 g/mol, XLogP of 4.79, 6 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-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).