1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile

C20H14F3N3O2S2 — CID 146826514

IUPAC1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C3=C(C(F)(F)F)SCC3)c3cc(C#N)cnc32)cc1
InChIInChI=1S/C20H14F3N3O2S2/c1-12-2-4-14(5-3-12)30(27,28)26-11-17(15-6-7-29-18(15)20(21,22)23)16-8-13(9-24)10-25-19(16)26/h2-5,8,10-11H,6-7H2,1H3
InChIKeySDBQQEBPKWHPMY-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.86
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile

1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 146826514) has the molecular formula C20H14F3N3O2S2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID146826514
Molecular FormulaC20H14F3N3O2S2
Molecular Weight449.48 g/mol
Exact Mass449.05
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C3=C(C(F)(F)F)SCC3)c3cc(C#N)cnc32)cc1
InChIInChI=1S/C20H14F3N3O2S2/c1-12-2-4-14(5-3-12)30(27,28)26-11-17(15-6-7-29-18(15)20(21,22)23)16-8-13(9-24)10-25-19(16)26/h2-5,8,10-11H,6-7H2,1H3
InChIKeySDBQQEBPKWHPMY-UHFFFAOYSA-N
XLogP4.86
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 67988119
5-bromo-3-(2-fluoro-4-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 135238468
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
4-[5-[3-cyano-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 152569225
ethane;3-(4-fluoro-3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 144647082
2-methyl-2-[4-[1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid
CID 135062758
3-[[5-cyano-3-fluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 67976377
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
1-(4-methylphenyl)sulfonyl-3-thiophen-3-ylindole-5-carbonitrile
CID 142472277
5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile
CID 71247623
3-(2,3-dichloro-4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 118967691

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 146826514) is 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C3=C(C(F)(F)F)SCC3)c3cc(C#N)cnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is SDBQQEBPKWHPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S2/c1-12-2-4-14(5-3-12)30(27,28)26-11-17(15-6-7-29-18(15)20(21,22)23)16-8-13(9-24)10-25-19(16)26/h2-5,8,10-11H,6-7H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile?
1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 449.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[5-(trifluoromethyl)-2,3-dihydrothiophen-4-yl]pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 146826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).