4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C17H9F3N4O3S — CID 169329021

IUPAC4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(-c3csc(C(F)(F)F)n3)c1)C(=O)NC2=O
InChIInChI=1S/C17H9F3N4O3S/c18-17(19,20)16-22-10(6-28-16)7-2-1-3-8(4-7)24-11(25)5-9-12(13(24)21)15(27)23-14(9)26/h1-6H,21H2,(H,23,26,27)
InChIKeyIKCJDLATPQUYOD-UHFFFAOYSA-N
MW406.35 g/mol
LogP2.45
Rot. Bonds2

About 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329021) has the molecular formula C17H9F3N4O3S and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329021
Molecular FormulaC17H9F3N4O3S
Molecular Weight406.35 g/mol
Exact Mass406.03
IUPAC Name4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(-c3csc(C(F)(F)F)n3)c1)C(=O)NC2=O
InChIInChI=1S/C17H9F3N4O3S/c18-17(19,20)16-22-10(6-28-16)7-2-1-3-8(4-7)24-11(25)5-9-12(13(24)21)15(27)23-14(9)26/h1-6H,21H2,(H,23,26,27)
InChIKeyIKCJDLATPQUYOD-UHFFFAOYSA-N
XLogP2.45
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 52.45
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-(4-phenyl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330161
4-amino-5-[3-(4-pyridin-3-yl-1,3-thiazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330271
4-amino-5-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330471
4-amino-5-[3-(4,5-dimethyl-1H-imidazol-2-yl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330267
4-amino-5-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331428
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330460
4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329372
4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331621

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329021) is 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(-c3csc(C(F)(F)F)n3)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is IKCJDLATPQUYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N4O3S/c18-17(19,20)16-22-10(6-28-16)7-2-1-3-8(4-7)24-11(25)5-9-12(13(24)21)15(27)23-14(9)26/h1-6H,21H2,(H,23,26,27).
What are the key properties of 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 406.35 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).