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

C22H20F3N3O6 — CID 54747815

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

2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747815) has the molecular formula C22H20F3N3O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54747815
• Molecular Formula: C22H20F3N3O6
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.13
• IUPAC Name: 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)C1CC1)C2
• InChI: InChI=1S/C22H20F3N3O6/c23-22(24,25)13-5-1-11(2-6-13)8-28-15-10-27(20(33)12-3-4-12)9-14(15)18(31)17(21(28)34)19(32)26-7-16(29)30/h1-2,5-6,12,31H,3-4,7-10H2,(H,26,32)(H,29,30)
• InChIKey: BJSHLUITJJICLZ-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 128.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747815) is 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-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-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)C1CC1)C2.

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

The InChIKey is BJSHLUITJJICLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O6/c23-22(24,25)13-5-1-11(2-6-13)8-28-15-10-27(20(33)12-3-4-12)9-14(15)18(31)17(21(28)34)19(32)26-7-16(29)30/h1-2,5-6,12,31H,3-4,7-10H2,(H,26,32)(H,29,30).

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

2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 479.41 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(cyclopropanecarbonyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).