5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine

C25H26FN5O4S — CID 146342543

IUPAC5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(C)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C25H26FN5O4S/c1-3-36(32,33)30-8-6-19(7-9-30)31-15-18(13-29-31)17-10-20-21(14-28-24(20)27-12-17)16-4-5-22-23(11-16)35-25(2,26)34-22/h4-5,10-15,19H,3,6-9H2,1-2H3,(H,27,28)
InChIKeyYSNNBRUQEDXEMO-UHFFFAOYSA-N
MW511.58 g/mol
LogP4.49
Rot. Bonds5

About 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine

5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 146342543) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID146342543
Molecular FormulaC25H26FN5O4S
Molecular Weight511.58 g/mol
Exact Mass511.17
IUPAC Name5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(C)(F)O6)c4c3)cn2)CC1
InChIInChI=1S/C25H26FN5O4S/c1-3-36(32,33)30-8-6-19(7-9-30)31-15-18(13-29-31)17-10-20-21(14-28-24(20)27-12-17)16-4-5-22-23(11-16)35-25(2,26)34-22/h4-5,10-15,19H,3,6-9H2,1-2H3,(H,27,28)
InChIKeyYSNNBRUQEDXEMO-UHFFFAOYSA-N
XLogP4.49
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine (CID 146342543) is 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine is CCS(=O)(=O)N1CCC(n2cc(-c3cnc4[nH]cc(-c5ccc6c(c5)OC(C)(F)O6)c4c3)cn2)CC1.
What is the InChIKey of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is YSNNBRUQEDXEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-3-36(32,33)30-8-6-19(7-9-30)31-15-18(13-29-31)17-10-20-21(14-28-24(20)27-12-17)16-4-5-22-23(11-16)35-25(2,26)34-22/h4-5,10-15,19H,3,6-9H2,1-2H3,(H,27,28).
What are the key properties of 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine?
5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 511.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 146342543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).