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

C18H17N7O2S — CID 129236941

IUPAC4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H17N7O2S/c1-2-28(26,27)24-11-18(12-24,4-5-19)25-10-14(9-23-25)16-13(7-20)8-22-17-15(16)3-6-21-17/h3,6,8-10H,2,4,11-12H2,1H3,(H,21,22)
InChIKeyYZGMYTQJDWSQGI-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.57
Rot. Bonds5

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

4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 129236941) has the molecular formula C18H17N7O2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID129236941
Molecular FormulaC18H17N7O2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H17N7O2S/c1-2-28(26,27)24-11-18(12-24,4-5-19)25-10-14(9-23-25)16-13(7-20)8-22-17-15(16)3-6-21-17/h3,6,8-10H,2,4,11-12H2,1H3,(H,21,22)
InChIKeyYZGMYTQJDWSQGI-UHFFFAOYSA-N
XLogP1.57
TPSA131.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.57
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-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 129236941) is 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(C#N)cnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is YZGMYTQJDWSQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S/c1-2-28(26,27)24-11-18(12-24,4-5-19)25-10-14(9-23-25)16-13(7-20)8-22-17-15(16)3-6-21-17/h3,6,8-10H,2,4,11-12H2,1H3,(H,21,22).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 395.45 g/mol, XLogP of 1.57, 5 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-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129236941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).