carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium

C24H20F3N4O6+ — CID 162543848

IUPACcarboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium
SMILESO=C(O)C/[NH+]=C(\O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)c1cccnc1)C2
InChIInChI=1S/C24H19F3N4O6/c25-24(26,27)15-5-3-13(4-6-15)10-31-17-12-30(22(36)14-2-1-7-28-8-14)11-16(17)20(34)19(23(31)37)21(35)29-9-18(32)33/h1-8,34H,9-12H2,(H,29,35)(H,32,33)/p+1
InChIKeyBZJVMYFAPDRCJO-UHFFFAOYSA-O
MW517.44 g/mol
LogP0.64
Rot. Bonds6

About carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium

carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium (PubChem CID 162543848) has the molecular formula C24H20F3N4O6+ and a molecular weight of 517.44 g/mol. Its IUPAC name is carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium.

Molecular Properties

Compound Namecarboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium
PubChem CID162543848
Molecular FormulaC24H20F3N4O6+
Molecular Weight517.44 g/mol
Exact Mass517.13
IUPAC Namecarboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium
SMILESO=C(O)C/[NH+]=C(\O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)c1cccnc1)C2
InChIInChI=1S/C24H19F3N4O6/c25-24(26,27)15-5-3-13(4-6-15)10-31-17-12-30(22(36)14-2-1-7-28-8-14)11-16(17)20(34)19(23(31)37)21(35)29-9-18(32)33/h1-8,34H,9-12H2,(H,29,35)(H,32,33)/p+1
InChIKeyBZJVMYFAPDRCJO-UHFFFAOYSA-O
XLogP0.64
TPSA146.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium?
The IUPAC name of carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium (CID 162543848) is carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium.
What is the SMILES notation for carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium?
The canonical SMILES for carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium is O=C(O)C/[NH+]=C(\O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CN(C(=O)c1cccnc1)C2.
What is the InChIKey of carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium?
The InChIKey is BZJVMYFAPDRCJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19F3N4O6/c25-24(26,27)15-5-3-13(4-6-15)10-31-17-12-30(22(36)14-2-1-7-28-8-14)11-16(17)20(34)19(23(31)37)21(35)29-9-18(32)33/h1-8,34H,9-12H2,(H,29,35)(H,32,33)/p+1.
What are the key properties of carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium?
carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium has a molecular weight of 517.44 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[hydroxy-[4-hydroxy-2-oxo-6-(pyridine-3-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methylidene]azanium is sourced from PubChem (CID 162543848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).