1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

C43H26F6N4O4S3 — CID 123353756

About 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine

1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (PubChem CID 123353756) has the molecular formula C43H26F6N4O4S3 and a molecular weight of 872.89 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
• PubChem CID: 123353756
• Molecular Formula: C43H26F6N4O4S3
• Molecular Weight: 872.89 g/mol
• Exact Mass: 872.10
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnc4[nH]cc(-c5cccc(OC(F)(F)F)c5)c4c3-c3ccsc3)c(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1
• InChI: InChI=1S/C43H26F6N4O4S3/c1-24-8-10-31(11-9-24)60(54,55)53-39(36(26-5-3-7-30(19-26)57-43(47,48)49)38-32(12-15-50-41(38)53)27-13-16-58-22-27)34-21-52-40-37(35(34)28-14-17-59-23-28)33(20-51-40)25-4-2-6-29(18-25)56-42(44,45)46/h2-23H,1H3,(H,51,52)
• InChIKey: VQLUIXVDYOJJHU-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.89
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine (CID 123353756) is 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is Cc1ccc(S(=O)(=O)n2c(-c3cnc4[nH]cc(-c5cccc(OC(F)(F)F)c5)c4c3-c3ccsc3)c(-c3cccc(OC(F)(F)F)c3)c3c(-c4ccsc4)ccnc32)cc1.

What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?

The InChIKey is VQLUIXVDYOJJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F6N4O4S3/c1-24-8-10-31(11-9-24)60(54,55)53-39(36(26-5-3-7-30(19-26)57-43(47,48)49)38-32(12-15-50-41(38)53)27-13-16-58-22-27)34-21-52-40-37(35(34)28-14-17-59-23-28)33(20-51-40)25-4-2-6-29(18-25)56-42(44,45)46/h2-23H,1H3,(H,51,52).

What are the key properties of 1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine?

1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine has a molecular weight of 872.89 g/mol, XLogP of 12.71, 9 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-2-[4-thiophen-3-yl-3-[3-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-[3-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123353756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).