3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C46H34N14O3S2 — CID 158417781

IUPAC3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cncc(S(=O)(=O)c2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC(c1cncc(S(=O)c2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H17N7O2S.C23H17N7OS/c24-8-6-21(16-10-19(13-25-11-16)33(31,32)18-4-2-1-3-5-18)30-14-17(12-29-30)22-20-7-9-26-23(20)28-15-27-22;24-8-6-21(16-10-19(13-25-11-16)32(31)18-4-2-1-3-5-18)30-14-17(12-29-30)22-20-7-9-26-23(20)28-15-27-22/h1-5,7,9-15,21H,6H2,(H,26,27,28);1-5,7,9-15,21H,6H2,(H,26,27,28)
InChIKeyHACNSXPZNOVKPV-UHFFFAOYSA-N
MW895.01 g/mol
LogP7.44
Rot. Bonds12

About 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 158417781) has the molecular formula C46H34N14O3S2 and a molecular weight of 895.01 g/mol. Its IUPAC name is 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID158417781
Molecular FormulaC46H34N14O3S2
Molecular Weight895.01 g/mol
Exact Mass894.24
IUPAC Name3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(c1cncc(S(=O)(=O)c2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC(c1cncc(S(=O)c2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C23H17N7O2S.C23H17N7OS/c24-8-6-21(16-10-19(13-25-11-16)33(31,32)18-4-2-1-3-5-18)30-14-17(12-29-30)22-20-7-9-26-23(20)28-15-27-22;24-8-6-21(16-10-19(13-25-11-16)32(31)18-4-2-1-3-5-18)30-14-17(12-29-30)22-20-7-9-26-23(20)28-15-27-22/h1-5,7,9-15,21H,6H2,(H,26,27,28);1-5,7,9-15,21H,6H2,(H,26,27,28)
InChIKeyHACNSXPZNOVKPV-UHFFFAOYSA-N
XLogP7.44
TPSA243.35 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.01
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile with MolForge

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Related Compounds

4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 155512428
4-[1-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155513294
4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619
4-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155538799
US11414413, Example 3
CID 134225056
4-[4-[[(1S)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
CID 171389882
5-ethyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]thiophene-2-sulfonamide
CID 90001370
5-methyl-N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]thiophene-2-sulfonamide
CID 90114314
N-[1-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-piperidyl]benzothiophene-2-sulfonamide
CID 90115057
4-[4-[[(1R)-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-7-yl)-2-methylpropyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-1-methylpyrazole-5-carbonitrile
CID 172433170
3-[1-(5-fluoro-2,3-dihydrothieno[2,3-b]pyridin-6-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 49819167
3-[1-(6-ethylsulfonyl-3-fluoro-2-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 49819306

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 158417781) is 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(c1cncc(S(=O)(=O)c2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.N#CCC(c1cncc(S(=O)c2ccccc2)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is HACNSXPZNOVKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N7O2S.C23H17N7OS/c24-8-6-21(16-10-19(13-25-11-16)33(31,32)18-4-2-1-3-5-18)30-14-17(12-29-30)22-20-7-9-26-23(20)28-15-27-22;24-8-6-21(16-10-19(13-25-11-16)32(31)18-4-2-1-3-5-18)30-14-17(12-29-30)22-20-7-9-26-23(20)28-15-27-22/h1-5,7,9-15,21H,6H2,(H,26,27,28);1-5,7,9-15,21H,6H2,(H,26,27,28).
What are the key properties of 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 895.01 g/mol, XLogP of 7.44, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfinyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[5-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 158417781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).