methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

C28H22F3N3O6S — CID 155195067

About methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (PubChem CID 155195067) has the molecular formula C28H22F3N3O6S and a molecular weight of 585.56 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• PubChem CID: 155195067
• Molecular Formula: C28H22F3N3O6S
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.12
• IUPAC Name: methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
• SMILES: COC(=O)c1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1
• InChI: InChI=1S/C28H22F3N3O6S/c1-15-5-8-20(9-6-15)41(36,37)34-14-23(21-10-7-18(27(35)38-4)12-24(21)39-28(29,30)31)22-11-19(13-32-26(22)34)25-16(2)33-40-17(25)3/h5-14H,1-4H3
• InChIKey: CCHKWCMGJPZFIK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 113.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The IUPAC name of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (CID 155195067) is methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

What is the SMILES notation for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The canonical SMILES for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is COC(=O)c1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1.

What is the InChIKey of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

The InChIKey is CCHKWCMGJPZFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O6S/c1-15-5-8-20(9-6-15)41(36,37)34-14-23(21-10-7-18(27(35)38-4)12-24(21)39-28(29,30)31)22-11-19(13-32-26(22)34)25-16(2)33-40-17(25)3/h5-14H,1-4H3.

What are the key properties of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?

methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate has a molecular weight of 585.56 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155195067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).