2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide

C28H30F3N3O2S — CID 123826724

About 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide

2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide (PubChem CID 123826724) has the molecular formula C28H30F3N3O2S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide
• PubChem CID: 123826724
• Molecular Formula: C28H30F3N3O2S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.20
• IUPAC Name: 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide
• SMILES: CCS(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3C(C)C)cc1
• InChI: InChI=1S/C28H30F3N3O2S/c1-4-37(36)24-11-7-19(8-12-24)13-25(35)33-23-14-21-17-34(27(18(2)3)26(21)32-15-23)16-20-5-9-22(10-6-20)28(29,30)31/h5-12,14-15,18,27H,4,13,16-17H2,1-3H3,(H,33,35)
• InChIKey: NWWVWCTTWXZFMU-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide?

The IUPAC name of 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide (CID 123826724) is 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide.

What is the SMILES notation for 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide?

The canonical SMILES for 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide is CCS(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)C3C(C)C)cc1.

What is the InChIKey of 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide?

The InChIKey is NWWVWCTTWXZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2S/c1-4-37(36)24-11-7-19(8-12-24)13-25(35)33-23-14-21-17-34(27(18(2)3)26(21)32-15-23)16-20-5-9-22(10-6-20)28(29,30)31/h5-12,14-15,18,27H,4,13,16-17H2,1-3H3,(H,33,35).

What are the key properties of 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide?

2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide has a molecular weight of 529.63 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethylsulfinylphenyl)-N-[7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 123826724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).