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

C23H17N7O2S — CID 118324900

IUPAC3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cnccc1S(=O)(=O)c1ccccc1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H17N7O2S/c24-9-6-20(19-13-25-10-8-21(19)33(31,32)17-4-2-1-3-5-17)30-14-16(12-29-30)22-18-7-11-26-23(18)28-15-27-22/h1-5,7-8,10-15,20H,6H2,(H,26,27,28)
InChIKeyZFOVQLRGXWIQLF-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.55
Rot. Bonds6

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

3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 118324900) has the molecular formula C23H17N7O2S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID118324900
Molecular FormulaC23H17N7O2S
Molecular Weight455.50 g/mol
Exact Mass455.12
IUPAC Name3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cnccc1S(=O)(=O)c1ccccc1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H17N7O2S/c24-9-6-20(19-13-25-10-8-21(19)33(31,32)17-4-2-1-3-5-17)30-14-16(12-29-30)22-18-7-11-26-23(18)28-15-27-22/h1-5,7-8,10-15,20H,6H2,(H,26,27,28)
InChIKeyZFOVQLRGXWIQLF-UHFFFAOYSA-N
XLogP3.55
TPSA130.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477932
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N,N-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68909115
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-[(1S)-1-phenylethyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68906587
3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174581340
3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597647
4-(cyanomethoxy)-3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477808
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile;2,2,2-trifluoroacetic acid
CID 87066464
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 44626034
3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]-N-cyclohexylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66597638
3-(furan-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 68907553

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 118324900) is 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(c1cnccc1S(=O)(=O)c1ccccc1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is ZFOVQLRGXWIQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O2S/c24-9-6-20(19-13-25-10-8-21(19)33(31,32)17-4-2-1-3-5-17)30-14-16(12-29-30)22-18-7-11-26-23(18)28-15-27-22/h1-5,7-8,10-15,20H,6H2,(H,26,27,28).
What are the key properties of 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 455.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 118324900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).