2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C19H18F3N3O7S — CID 54747813

About 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747813) has the molecular formula C19H18F3N3O7S and a molecular weight of 489.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54747813
• Molecular Formula: C19H18F3N3O7S
• Molecular Weight: 489.43 g/mol
• Exact Mass: 489.08
• IUPAC Name: 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: CS(=O)(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1
• InChI: InChI=1S/C19H18F3N3O7S/c1-33(31,32)24-8-12-13(9-24)25(7-10-2-4-11(5-3-10)19(20,21)22)18(30)15(16(12)28)17(29)23-6-14(26)27/h2-5,28H,6-9H2,1H3,(H,23,29)(H,26,27)
• InChIKey: YKBNMZAFUXZUJK-UHFFFAOYSA-N
• XLogP: 0.71
• TPSA: 146.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747813) is 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is CS(=O)(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1.

What is the InChIKey of 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is YKBNMZAFUXZUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O7S/c1-33(31,32)24-8-12-13(9-24)25(7-10-2-4-11(5-3-10)19(20,21)22)18(30)15(16(12)28)17(29)23-6-14(26)27/h2-5,28H,6-9H2,1H3,(H,23,29)(H,26,27).

What are the key properties of 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 489.43 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-hydroxy-6-methylsulfonyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).