1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine

C23H18F2N6O4S2 — CID 135389908

IUPAC1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1nccc(-c2cn(CC(F)F)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C23H18F2N6O4S2/c1-36(32,33)23-26-9-7-19(28-23)18-13-30(14-20(24)25)29-21(18)16-11-15-8-10-31(22(15)27-12-16)37(34,35)17-5-3-2-4-6-17/h2-13,20H,14H2,1H3
InChIKeyAEZXEMWPNOZTRI-UHFFFAOYSA-N
MW544.57 g/mol
LogP3.26
Rot. Bonds7

About 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine (PubChem CID 135389908) has the molecular formula C23H18F2N6O4S2 and a molecular weight of 544.57 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine
PubChem CID135389908
Molecular FormulaC23H18F2N6O4S2
Molecular Weight544.57 g/mol
Exact Mass544.08
IUPAC Name1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine
SMILESCS(=O)(=O)c1nccc(-c2cn(CC(F)F)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
InChIInChI=1S/C23H18F2N6O4S2/c1-36(32,33)23-26-9-7-19(28-23)18-13-30(14-20(24)25)29-21(18)16-11-15-8-10-31(22(15)27-12-16)37(34,35)17-5-3-2-4-6-17/h2-13,20H,14H2,1H3
InChIKeyAEZXEMWPNOZTRI-UHFFFAOYSA-N
XLogP3.26
TPSA129.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine (CID 135389908) is 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine is CS(=O)(=O)c1nccc(-c2cn(CC(F)F)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine?
The InChIKey is AEZXEMWPNOZTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O4S2/c1-36(32,33)23-26-9-7-19(28-23)18-13-30(14-20(24)25)29-21(18)16-11-15-8-10-31(22(15)27-12-16)37(34,35)17-5-3-2-4-6-17/h2-13,20H,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine has a molecular weight of 544.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[1-(2,2-difluoroethyl)-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135389908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).