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

C20H22N6O4S — CID 138597575

IUPACethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1
InChIInChI=1S/C20H22N6O4S/c1-3-30-19(27)16-10-23-18-15(5-8-22-18)17(16)14-9-24-26(11-14)20(6-7-21)12-25(13-20)31(28,29)4-2/h5,8-11H,3-4,6,12-13H2,1-2H3,(H,22,23)
InChIKeyACWFRCADQXAJPO-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.88
Rot. Bonds7

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

ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138597575) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138597575
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Nameethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1
InChIInChI=1S/C20H22N6O4S/c1-3-30-19(27)16-10-23-18-15(5-8-22-18)17(16)14-9-24-26(11-14)20(6-7-21)12-25(13-20)31(28,29)4-2/h5,8-11H,3-4,6,12-13H2,1-2H3,(H,22,23)
InChIKeyACWFRCADQXAJPO-UHFFFAOYSA-N
XLogP1.88
TPSA133.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138597575) is ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(=O)(=O)CC)C2)c1.
What is the InChIKey of ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ACWFRCADQXAJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-3-30-19(27)16-10-23-18-15(5-8-22-18)17(16)14-9-24-26(11-14)20(6-7-21)12-25(13-20)31(28,29)4-2/h5,8-11H,3-4,6,12-13H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138597575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).