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

C25H21ClF3N3O5 — CID 54747803

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

2-[[6-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747803) has the molecular formula C25H21ClF3N3O5 and a molecular weight of 535.91 g/mol. Its IUPAC name is 2-[[6-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 54747803
• Molecular Formula: C25H21ClF3N3O5
• Molecular Weight: 535.91 g/mol
• Exact Mass: 535.11
• IUPAC Name: 2-[[6-[(4-chlorophenyl)methyl]-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(Cc1ccc(Cl)cc1)C2
• InChI: InChI=1S/C25H21ClF3N3O5/c26-17-7-3-14(4-8-17)10-31-12-18-19(13-31)32(11-15-1-5-16(6-2-15)25(27,28)29)24(37)21(22(18)35)23(36)30-9-20(33)34/h1-8,35H,9-13H2,(H,30,36)(H,33,34)
• InChIKey: IIHREZWNRJVWGZ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.91
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747803) is 2-[[6-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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(Cc1ccc(Cl)cc1)C2.

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

The InChIKey is IIHREZWNRJVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O5/c26-17-7-3-14(4-8-17)10-31-12-18-19(13-31)32(11-15-1-5-16(6-2-15)25(27,28)29)24(37)21(22(18)35)23(36)30-9-20(33)34/h1-8,35H,9-13H2,(H,30,36)(H,33,34).

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

2-[[6-[(4-chlorophenyl)methyl]-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 535.91 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(4-chlorophenyl)methyl]-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 54747803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).