3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid

C47H34F6N12O6S — CID 165410650

About 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid

3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid (PubChem CID 165410650) has the molecular formula C47H34F6N12O6S and a molecular weight of 1008.92 g/mol. Its IUPAC name is 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid
• PubChem CID: 165410650
• Molecular Formula: C47H34F6N12O6S
• Molecular Weight: 1008.92 g/mol
• Exact Mass: 1008.23
• IUPAC Name: 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid
• SMILES: Cn1ncc(-c2nncn2CCn2cnnc2-c2ccccc2-c2cc(C(=O)O)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c1-c1cc(NS(C)(=O)=O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C47H34F6N12O6S/c1-61-40(26-18-38(60-72(2,70)71)57-39(19-26)65-22-35-32(44(65)67)10-6-12-37(35)47(51,52)53)33(20-56-61)42-59-55-24-63(42)14-13-62-23-54-58-41(62)30-8-4-3-7-29(30)25-15-27(45(68)69)17-28(16-25)64-21-34-31(43(64)66)9-5-11-36(34)46(48,49)50/h3-12,15-20,23-24H,13-14,21-22H2,1-2H3,(H,57,60)(H,68,69)
• InChIKey: WTDYPLDESYHOAQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 216.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.92
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid (CID 165410650) is 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid is Cn1ncc(-c2nncn2CCn2cnnc2-c2ccccc2-c2cc(C(=O)O)cc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c1-c1cc(NS(C)(=O)=O)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid?

The InChIKey is WTDYPLDESYHOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34F6N12O6S/c1-61-40(26-18-38(60-72(2,70)71)57-39(19-26)65-22-35-32(44(65)67)10-6-12-37(35)47(51,52)53)33(20-56-61)42-59-55-24-63(42)14-13-62-23-54-58-41(62)30-8-4-3-7-29(30)25-15-27(45(68)69)17-28(16-25)64-21-34-31(43(64)66)9-5-11-36(34)46(48,49)50/h3-12,15-20,23-24H,13-14,21-22H2,1-2H3,(H,57,60)(H,68,69).

What are the key properties of 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid?

3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid has a molecular weight of 1008.92 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[3-[5-[2-(methanesulfonamido)-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]phenyl]-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]benzoic acid is sourced from PubChem (CID 165410650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).