2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile

C17H19FN8O2S — CID 146270695

IUPAC2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile
SMILESCCS(=O)(=O)N1CCC(C(F)C#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)CC1
InChIInChI=1S/C17H19FN8O2S/c1-2-29(27,28)25-5-3-17(4-6-25,14(18)7-19)26-10-12(8-23-26)15-13-9-22-24-16(13)21-11-20-15/h8-11,14H,2-6H2,1H3,(H,20,21,22,24)
InChIKeyQYGQYDKEVGZZCC-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.22
Rot. Bonds5

About 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile

2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile (PubChem CID 146270695) has the molecular formula C17H19FN8O2S and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile
PubChem CID146270695
Molecular FormulaC17H19FN8O2S
Molecular Weight418.46 g/mol
Exact Mass418.13
IUPAC Name2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile
SMILESCCS(=O)(=O)N1CCC(C(F)C#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)CC1
InChIInChI=1S/C17H19FN8O2S/c1-2-29(27,28)25-5-3-17(4-6-25,14(18)7-19)26-10-12(8-23-26)15-13-9-22-24-16(13)21-11-20-15/h8-11,14H,2-6H2,1H3,(H,20,21,22,24)
InChIKeyQYGQYDKEVGZZCC-UHFFFAOYSA-N
XLogP1.22
TPSA133.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile (CID 146270695) is 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile is CCS(=O)(=O)N1CCC(C(F)C#N)(n2cc(-c3ncnc4[nH]ncc34)cn2)CC1.
What is the InChIKey of 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile?
The InChIKey is QYGQYDKEVGZZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN8O2S/c1-2-29(27,28)25-5-3-17(4-6-25,14(18)7-19)26-10-12(8-23-26)15-13-9-22-24-16(13)21-11-20-15/h8-11,14H,2-6H2,1H3,(H,20,21,22,24).
What are the key properties of 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile?
2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile has a molecular weight of 418.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-4-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]-2-fluoroacetonitrile is sourced from PubChem (CID 146270695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).