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

C43H28F6N4O4S3 — CID 158718750

IUPAC1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.FC(F)(F)Oc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1
InChIInChI=1S/C25H17F3N2O3S2.C18H11F3N2OS/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;19-18(20,21)24-13-3-1-2-11(8-13)15-9-23-17-16(15)14(4-6-22-17)12-5-7-25-10-12/h2-15H,1H3;1-10H,(H,22,23)
InChIKeyIJQLURAQOPIDHA-UHFFFAOYSA-N
MW874.91 g/mol
LogP12.73
Rot. Bonds8

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

1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158718750) has the molecular formula C43H28F6N4O4S3 and a molecular weight of 874.91 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-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;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID158718750
Molecular FormulaC43H28F6N4O4S3
Molecular Weight874.91 g/mol
Exact Mass874.12
IUPAC Name1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.FC(F)(F)Oc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1
InChIInChI=1S/C25H17F3N2O3S2.C18H11F3N2OS/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;19-18(20,21)24-13-3-1-2-11(8-13)15-9-23-17-16(15)14(4-6-22-17)12-5-7-25-10-12/h2-15H,1H3;1-10H,(H,22,23)
InChIKeyIJQLURAQOPIDHA-UHFFFAOYSA-N
XLogP12.73
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.91
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

US9796708, Example 348
CID 90421585
4-thiophen-3-yl-3-[2-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 76284426
3-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 76284427
3-(3,5-Difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226137
1-(4-Methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 90226249
4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 90226251
3-(2-Fluoro-4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226253
3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[5-(piperidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
CID 90226295
3-(4-Fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226305
3-(3,5-Difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90226327
3-(3-Fluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridine
CID 90398746
3-(3,5-Difluoro-2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]pyrrolo[2,3-b]pyridine
CID 90398757

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;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-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;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 158718750) is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-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;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-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;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.FC(F)(F)Oc1cccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IJQLURAQOPIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O3S2.C18H11F3N2OS/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;19-18(20,21)24-13-3-1-2-11(8-13)15-9-23-17-16(15)14(4-6-22-17)12-5-7-25-10-12/h2-15H,1H3;1-10H,(H,22,23).
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine?
1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 874.91 g/mol, XLogP of 12.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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;4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158718750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).