4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C15H11F2N3O5 — CID 169329987

IUPAC4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1ccc(OC(F)F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C15H11F2N3O5/c1-24-6-2-3-9(25-15(16)17)8(4-6)20-10(21)5-7-11(12(20)18)14(23)19-13(7)22/h2-5,15H,18H2,1H3,(H,19,22,23)
InChIKeyNICXOXTWQVWKIG-UHFFFAOYSA-N
MW351.27 g/mol
LogP0.91
Rot. Bonds4

About 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329987) has the molecular formula C15H11F2N3O5 and a molecular weight of 351.27 g/mol. Its IUPAC name is 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329987
Molecular FormulaC15H11F2N3O5
Molecular Weight351.27 g/mol
Exact Mass351.07
IUPAC Name4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1ccc(OC(F)F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C15H11F2N3O5/c1-24-6-2-3-9(25-15(16)17)8(4-6)20-10(21)5-7-11(12(20)18)14(23)19-13(7)22/h2-5,15H,18H2,1H3,(H,19,22,23)
InChIKeyNICXOXTWQVWKIG-UHFFFAOYSA-N
XLogP0.91
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[3-(difluoromethoxy)-4-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330756
4-amino-5-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331408
4-amino-5-(2-methyl-5-propan-2-yloxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331055
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-amino-5-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328333
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-(4,5-dimethoxy-2-sulfanylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329567
4-amino-5-[5-(dimethoxymethyl)-2-fluorophenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331417
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329987) is 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1ccc(OC(F)F)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is NICXOXTWQVWKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O5/c1-24-6-2-3-9(25-15(16)17)8(4-6)20-10(21)5-7-11(12(20)18)14(23)19-13(7)22/h2-5,15H,18H2,1H3,(H,19,22,23).
What are the key properties of 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 351.27 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-(difluoromethoxy)-5-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).