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

C20H22N6O4S — CID 138597572

IUPACpropan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C20H22N6O4S/c1-13(2)30-19(27)16-9-23-18-15(4-7-22-18)17(16)14-8-24-26(10-14)20(5-6-21)11-25(12-20)31(3,28)29/h4,7-10,13H,5,11-12H2,1-3H3,(H,22,23)
InChIKeyPUKKMJJEYPILKB-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.88
Rot. Bonds6

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

propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 138597572) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID138597572
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Namepropan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C20H22N6O4S/c1-13(2)30-19(27)16-9-23-18-15(4-7-22-18)17(16)14-8-24-26(10-14)20(5-6-21)11-25(12-20)31(3,28)29/h4,7-10,13H,5,11-12H2,1-3H3,(H,22,23)
InChIKeyPUKKMJJEYPILKB-UHFFFAOYSA-N
XLogP1.88
TPSA133.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
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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Related Compounds

ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 161425783
propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158486001
2-[1-methylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129237027
methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
CID 142767872
2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 140923815
2-[1-cyclopropylsulfonyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 129236908
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391744
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
CID 71143541
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 138597572) is propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2[nH]ccc2c1-c1cnn(C2(CC#N)CN(S(C)(=O)=O)C2)c1.
What is the InChIKey of propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is PUKKMJJEYPILKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-13(2)30-19(27)16-9-23-18-15(4-7-22-18)17(16)14-8-24-26(10-14)20(5-6-21)11-25(12-20)31(3,28)29/h4,7-10,13H,5,11-12H2,1-3H3,(H,22,23).
What are the key properties of propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-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, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 138597572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).