4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C19H19N7O2S — CID 129236937

IUPAC4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H19N7O2S/c1-2-7-29(27,28)25-12-19(13-25,4-5-20)26-11-15(10-24-26)17-14(8-21)9-23-18-16(17)3-6-22-18/h3,6,9-11H,2,4,7,12-13H2,1H3,(H,22,23)
InChIKeyGDPFOHQMELAEAR-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.96
Rot. Bonds6

About 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 129236937) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID129236937
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H19N7O2S/c1-2-7-29(27,28)25-12-19(13-25,4-5-20)26-11-15(10-24-26)17-14(8-21)9-23-18-16(17)3-6-22-18/h3,6,9-11H,2,4,7,12-13H2,1H3,(H,22,23)
InChIKeyGDPFOHQMELAEAR-UHFFFAOYSA-N
XLogP1.96
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 129236937) is 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is GDPFOHQMELAEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-2-7-29(27,28)25-12-19(13-25,4-5-20)26-11-15(10-24-26)17-14(8-21)9-23-18-16(17)3-6-22-18/h3,6,9-11H,2,4,7,12-13H2,1H3,(H,22,23).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 409.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-propylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129236937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).