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

C23H21F2N5O4S — CID 90221171

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C23H21F2N5O4S/c1-35(31,32)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)34-23(24,25)33-20/h2-3,8-13,17H,4-7H2,1H3,(H,26,27)
InChIKeyMRUYTOJULSLDDU-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.01
Rot. Bonds4

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

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 90221171) has the molecular formula C23H21F2N5O4S and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID90221171
Molecular FormulaC23H21F2N5O4S
Molecular Weight501.52 g/mol
Exact Mass501.13
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(F)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C23H21F2N5O4S/c1-35(31,32)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)34-23(24,25)33-20/h2-3,8-13,17H,4-7H2,1H3,(H,26,27)
InChIKeyMRUYTOJULSLDDU-UHFFFAOYSA-N
XLogP4.01
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 90221171) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is CS(=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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is MRUYTOJULSLDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O4S/c1-35(31,32)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)34-23(24,25)33-20/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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 501.52 g/mol, XLogP of 4.01, 4 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-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90221171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).