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

C21H17F3N6O2S — CID 66597389

IUPAC3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCSc1ccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N6S.C2HF3O2/c1-26-15-4-2-13(3-5-15)17(6-8-20)25-11-14(10-24-25)18-16-7-9-21-19(16)23-12-22-18;3-2(4,5)1(6)7/h2-5,7,9-12,17H,6H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyFPGXJFZACVXKFF-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.68
Rot. Bonds5

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

3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 66597389) has the molecular formula C21H17F3N6O2S and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID66597389
Molecular FormulaC21H17F3N6O2S
Molecular Weight474.47 g/mol
Exact Mass474.11
IUPAC Name3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCSc1ccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N6S.C2HF3O2/c1-26-15-4-2-13(3-5-15)17(6-8-20)25-11-14(10-24-25)18-16-7-9-21-19(16)23-12-22-18;3-2(4,5)1(6)7/h2-5,7,9-12,17H,6H2,1H3,(H,21,22,23);(H,6,7)
InChIKeyFPGXJFZACVXKFF-UHFFFAOYSA-N
XLogP4.68
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(furan-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 68907553
4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91243543
6-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyridine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 66597815
3-(3-phenoxyphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597647
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
1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 66597672
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-[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
3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477857
5-[4,4-difluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]but-3-enyl]pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 68906876

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 66597389) is 3-(4-methylsulfanylphenyl)-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-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is CSc1ccc(C(CC#N)n2cc(-c3ncnc4[nH]ccc34)cn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FPGXJFZACVXKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6S.C2HF3O2/c1-26-15-4-2-13(3-5-15)17(6-8-20)25-11-14(10-24-25)18-16-7-9-21-19(16)23-12-22-18;3-2(4,5)1(6)7/h2-5,7,9-12,17H,6H2,1H3,(H,21,22,23);(H,6,7).
What are the key properties of 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 474.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66597389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).