2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile

C16H17N7O2S — CID 73297103

IUPAC2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile
SMILES[2H]C([2H])([2H])CS(=O)(=O)N1CC(n2cc(-c3ncnc4[nH]ccc34)cn2)(C([2H])([2H])C#N)C1
InChIInChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)/i1D3,4D2
InChIKeyXUZMWHLSFXCVMG-SGEUAGPISA-N
MW376.46 g/mol
LogP1.10
Rot. Bonds6

About 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile

2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile (PubChem CID 73297103) has the molecular formula C16H17N7O2S and a molecular weight of 376.46 g/mol. Its IUPAC name is 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile
PubChem CID73297103
Molecular FormulaC16H17N7O2S
Molecular Weight376.46 g/mol
Exact Mass376.15
IUPAC Name2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile
SMILES[2H]C([2H])([2H])CS(=O)(=O)N1CC(n2cc(-c3ncnc4[nH]ccc34)cn2)(C([2H])([2H])C#N)C1
InChIInChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)/i1D3,4D2
InChIKeyXUZMWHLSFXCVMG-SGEUAGPISA-N
XLogP1.10
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

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
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-[6-ethylsulfonyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-6-azaspiro[3.4]octan-2-yl]acetonitrile
CID 154631839
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-(S-cyclopropyl-N-ethylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 152844277
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
3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
CID 159390267
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
CID 155210813
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile (CID 73297103) is 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile is [2H]C([2H])([2H])CS(=O)(=O)N1CC(n2cc(-c3ncnc4[nH]ccc34)cn2)(C([2H])([2H])C#N)C1.
What is the InChIKey of 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile?
The InChIKey is XUZMWHLSFXCVMG-SGEUAGPISA-N. The full InChI is InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)/i1D3,4D2.
What are the key properties of 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile?
2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile has a molecular weight of 376.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 73297103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).