2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile

C17H19N7O2S — CID 129237043

IUPAC2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
SMILESCCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H19N7O2S/c1-3-27(25,26)23-9-17(10-23,12(2)6-18)24-8-13(7-22-24)15-14-4-5-19-16(14)21-11-20-15/h4-5,7-8,11-12H,3,9-10H2,1-2H3,(H,19,20,21)
InChIKeySCENKFBJGKNNHX-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.34
Rot. Bonds5

About 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile

2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile (PubChem CID 129237043) has the molecular formula C17H19N7O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
PubChem CID129237043
Molecular FormulaC17H19N7O2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile
SMILESCCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H19N7O2S/c1-3-27(25,26)23-9-17(10-23,12(2)6-18)24-8-13(7-22-24)15-14-4-5-19-16(14)21-11-20-15/h4-5,7-8,11-12H,3,9-10H2,1-2H3,(H,19,20,21)
InChIKeySCENKFBJGKNNHX-UHFFFAOYSA-N
XLogP1.34
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile (CID 129237043) is 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile is CCS(=O)(=O)N1CC(C(C)C#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
The InChIKey is SCENKFBJGKNNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2S/c1-3-27(25,26)23-9-17(10-23,12(2)6-18)24-8-13(7-22-24)15-14-4-5-19-16(14)21-11-20-15/h4-5,7-8,11-12H,3,9-10H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile?
2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile has a molecular weight of 385.45 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]propanenitrile is sourced from PubChem (CID 129237043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).