4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C13H6ClF2N3O3 — CID 169328079

IUPAC4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(F)c(F)c(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C13H6ClF2N3O3/c14-6-1-4(2-7(15)10(6)16)19-8(20)3-5-9(11(19)17)13(22)18-12(5)21/h1-3H,17H2,(H,18,21,22)
InChIKeyPSUIWMFJVDSILX-UHFFFAOYSA-N
MW325.66 g/mol
LogP1.23
Rot. Bonds1

About 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328079) has the molecular formula C13H6ClF2N3O3 and a molecular weight of 325.66 g/mol. Its IUPAC name is 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328079
Molecular FormulaC13H6ClF2N3O3
Molecular Weight325.66 g/mol
Exact Mass325.01
IUPAC Name4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc(F)c(F)c(Cl)c1)C(=O)NC2=O
InChIInChI=1S/C13H6ClF2N3O3/c14-6-1-4(2-7(15)10(6)16)19-8(20)3-5-9(11(19)17)13(22)18-12(5)21/h1-3H,17H2,(H,18,21,22)
InChIKeyPSUIWMFJVDSILX-UHFFFAOYSA-N
XLogP1.23
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.66
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
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-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329516
4-amino-5-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330838
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2,6-difluoro-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328596

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328079) is 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc(F)c(F)c(Cl)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PSUIWMFJVDSILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2N3O3/c14-6-1-4(2-7(15)10(6)16)19-8(20)3-5-9(11(19)17)13(22)18-12(5)21/h1-3H,17H2,(H,18,21,22).
What are the key properties of 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 325.66 g/mol, XLogP of 1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).