4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C16H13F2N3O5 — CID 169330838

IUPAC4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOCCOc1c(F)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1F
InChIInChI=1S/C16H13F2N3O5/c1-25-2-3-26-13-9(17)4-7(5-10(13)18)21-11(22)6-8-12(14(21)19)16(24)20-15(8)23/h4-6H,2-3,19H2,1H3,(H,20,23,24)
InChIKeyCRMDMVKKSQYKBL-UHFFFAOYSA-N
MW365.29 g/mol
LogP0.61
Rot. Bonds5

About 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330838) has the molecular formula C16H13F2N3O5 and a molecular weight of 365.29 g/mol. Its IUPAC name is 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330838
Molecular FormulaC16H13F2N3O5
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC Name4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOCCOc1c(F)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1F
InChIInChI=1S/C16H13F2N3O5/c1-25-2-3-26-13-9(17)4-7(5-10(13)18)21-11(22)6-8-12(14(21)19)16(24)20-15(8)23/h4-6H,2-3,19H2,1H3,(H,20,23,24)
InChIKeyCRMDMVKKSQYKBL-UHFFFAOYSA-N
XLogP0.61
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328079
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328473
4-amino-5-(3-bromo-5-chloro-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328241
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330838) is 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COCCOc1c(F)cc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1F.
What is the InChIKey of 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is CRMDMVKKSQYKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O5/c1-25-2-3-26-13-9(17)4-7(5-10(13)18)21-11(22)6-8-12(14(21)19)16(24)20-15(8)23/h4-6H,2-3,19H2,1H3,(H,20,23,24).
What are the key properties of 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 365.29 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).