1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

C25H17F3N2O3S2 — CID 90226249

IUPAC1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1
InChIInChI=1S/C25H17F3N2O3S2/c1-16-5-7-20(8-6-16)35(31,32)30-14-22(17-3-2-4-19(13-17)33-25(26,27)28)23-21(9-11-29-24(23)30)18-10-12-34-15-18/h2-15H,1H3
InChIKeyVHNCSMBOGSJJPF-UHFFFAOYSA-N
MW514.55 g/mol
LogP6.88
Rot. Bonds5

About 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 90226249) has the molecular formula C25H17F3N2O3S2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
PubChem CID90226249
Molecular FormulaC25H17F3N2O3S2
Molecular Weight514.55 g/mol
Exact Mass514.06
IUPAC Name1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1
InChIInChI=1S/C25H17F3N2O3S2/c1-16-5-7-20(8-6-16)35(31,32)30-14-22(17-3-2-4-19(13-17)33-25(26,27)28)23-21(9-11-29-24(23)30)18-10-12-34-15-18/h2-15H,1H3
InChIKeyVHNCSMBOGSJJPF-UHFFFAOYSA-N
XLogP6.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(dimethylamino)-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyridine-3-sulfonamide
CID 57920387
3-imidazol-1-yl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]propane-1-sulfonamide
CID 66907781
3-(6-Methoxy-3-pyridyl)-7-(4-methylsulfonylphenyl)thieno[3,2-c]pyridin-4-amine
CID 72711833
US9796708, Example 348
CID 90421585
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylpyrrolo[2,3-b]pyridine
CID 101911408
1-[(4-Methoxyphenyl)methyl]-6-(4-pyridyl)-3-(3-thienyl)pyrrolo[2,3-b]pyridine
CID 170855460
3-[3-fluoro-4-(methyloxy)phenyl]-1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 57871070
3-{4-[3-(Methylsulfonyl)phenoxy]phenyl}-2-thiophen-3-yl-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 58259606
1-[(4-Methylphenyl)sulfonyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 59700087
N,N-dimethyl-2-[1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanamine
CID 68827360
3-[3,5-difluoro-4-(methyloxy)phenyl]-1-[(4-methylphenyl)sulfonyl]-5-phenyl-1H-pyrrolo[2,3-b]pyridine
CID 68936758
3-(3-Fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfinyl-5-phenylpyrrolo[2,3-b]pyridine
CID 70322075

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 90226249) is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
The InChIKey is VHNCSMBOGSJJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3S2/c1-16-5-7-20(8-6-16)35(31,32)30-14-22(17-3-2-4-19(13-17)33-25(26,27)28)23-21(9-11-29-24(23)30)18-10-12-34-15-18/h2-15H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 514.55 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).