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

C24H19F3N5O5+ — CID 58102820

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

2-[[6-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 58102820) has the molecular formula C24H19F3N5O5+ and a molecular weight of 514.44 g/mol. Its IUPAC name is 2-[[6-(3-cyanopyridin-1-ium-2-yl)-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-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 58102820
• Molecular Formula: C24H19F3N5O5+
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-[[6-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
• SMILES: N#Cc1ccc[nH+]c1N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1
• InChI: InChI=1S/C24H18F3N5O5/c25-24(26,27)15-5-3-13(4-6-15)10-32-17-12-31(21-14(8-28)2-1-7-29-21)11-16(17)20(35)19(23(32)37)22(36)30-9-18(33)34/h1-7,35H,9-12H2,(H,30,36)(H,33,34)/p+1
• InChIKey: VICDQEXNNLRMSM-UHFFFAOYSA-O
• XLogP: 1.64
• TPSA: 149.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-cyanopyridin-1-ium-2-yl)-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-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 58102820) is 2-[[6-(3-cyanopyridin-1-ium-2-yl)-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-(3-cyanopyridin-1-ium-2-yl)-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-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is N#Cc1ccc[nH+]c1N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1.

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

The InChIKey is VICDQEXNNLRMSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18F3N5O5/c25-24(26,27)15-5-3-13(4-6-15)10-32-17-12-31(21-14(8-28)2-1-7-29-21)11-16(17)20(35)19(23(32)37)22(36)30-9-18(33)34/h1-7,35H,9-12H2,(H,30,36)(H,33,34)/p+1.

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

2-[[6-(3-cyanopyridin-1-ium-2-yl)-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 514.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3-cyanopyridin-1-ium-2-yl)-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 58102820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).