2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione

C21H22ClFN2O4 — CID 56934292

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)Cc1c2c(c(O)c(=O)n1C(C)C)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H22ClFN2O4/c1-10(2)7-15-16-17(18(26)21(29)25(15)11(3)4)20(28)24(19(16)27)9-12-5-6-14(23)13(22)8-12/h5-6,8,10-11,26H,7,9H2,1-4H3
InChIKeyGGELZXDPICDVOU-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.92
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione

2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 56934292) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID56934292
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC(C)Cc1c2c(c(O)c(=O)n1C(C)C)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C21H22ClFN2O4/c1-10(2)7-15-16-17(18(26)21(29)25(15)11(3)4)20(28)24(19(16)27)9-12-5-6-14(23)13(22)8-12/h5-6,8,10-11,26H,7,9H2,1-4H3
InChIKeyGGELZXDPICDVOU-UHFFFAOYSA-N
XLogP3.92
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione (CID 56934292) is 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione is CC(C)Cc1c2c(c(O)c(=O)n1C(C)C)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is GGELZXDPICDVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-10(2)7-15-16-17(18(26)21(29)25(15)11(3)4)20(28)24(19(16)27)9-12-5-6-14(23)13(22)8-12/h5-6,8,10-11,26H,7,9H2,1-4H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione?
2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 420.87 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-7-hydroxy-4-(2-methylpropyl)-5-propan-2-ylpyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 56934292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).