3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C26H26F3N7O5S — CID 68909488

IUPAC3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)CC(C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N7O3S.C2HF3O2/c1-16-12-30(13-17(2)34-16)35(32,33)20-5-3-4-18(10-20)22(6-8-25)31-14-19(11-29-31)23-21-7-9-26-24(21)28-15-27-23;3-2(4,5)1(6)7/h3-5,7,9-11,14-17,22H,6,12-13H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyCVHVMLQIBIWMIL-UHFFFAOYSA-N
MW605.60 g/mol
LogP3.76
Rot. Bonds6

About 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 68909488) has the molecular formula C26H26F3N7O5S and a molecular weight of 605.60 g/mol. Its IUPAC name is 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID68909488
Molecular FormulaC26H26F3N7O5S
Molecular Weight605.60 g/mol
Exact Mass605.17
IUPAC Name3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCC1CN(S(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)CC(C)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25N7O3S.C2HF3O2/c1-16-12-30(13-17(2)34-16)35(32,33)20-5-3-4-18(10-20)22(6-8-25)31-14-19(11-29-31)23-21-7-9-26-24(21)28-15-27-23;3-2(4,5)1(6)7/h3-5,7,9-11,14-17,22H,6,12-13H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyCVHVMLQIBIWMIL-UHFFFAOYSA-N
XLogP3.76
TPSA167.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597647
1-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]phenyl]sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 57477944
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
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
3-[3-(5-methylhex-2-enylsulfonyl)phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174581340
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-[4-(benzenesulfonyl)-3-pyridinyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 118324900
2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-(trifluoromethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 87570434
3-[(3S)-1-(5-bromo-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 174783954
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 44626034

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 68909488) is 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is CC1CN(S(=O)(=O)c2cccc(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)c2)CC(C)O1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CVHVMLQIBIWMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S.C2HF3O2/c1-16-12-30(13-17(2)34-16)35(32,33)20-5-3-4-18(10-20)22(6-8-25)31-14-19(11-29-31)23-21-7-9-26-24(21)28-15-27-23;3-2(4,5)1(6)7/h3-5,7,9-11,14-17,22H,6,12-13H2,1-2H3,(H,26,27,28);(H,6,7).
What are the key properties of 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 605.60 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68909488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).