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

C14H7F3IN3O3 — CID 169330460

IUPAC4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(C(F)(F)F)c(I)c1)C(=O)NC2=O
InChIInChI=1S/C14H7F3IN3O3/c15-14(16,17)7-2-1-5(3-8(7)18)21-9(22)4-6-10(11(21)19)13(24)20-12(6)23/h1-4H,19H2,(H,20,23,24)
InChIKeyIINDVCKVMDSIHA-UHFFFAOYSA-N
MW449.13 g/mol
LogP1.93
Rot. Bonds1

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

4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330460) has the molecular formula C14H7F3IN3O3 and a molecular weight of 449.13 g/mol. Its IUPAC name is 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330460
Molecular FormulaC14H7F3IN3O3
Molecular Weight449.13 g/mol
Exact Mass448.95
IUPAC Name4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(C(F)(F)F)c(I)c1)C(=O)NC2=O
InChIInChI=1S/C14H7F3IN3O3/c15-14(16,17)7-2-1-5(3-8(7)18)21-9(22)4-6-10(11(21)19)13(24)20-12(6)23/h1-4H,19H2,(H,20,23,24)
InChIKeyIINDVCKVMDSIHA-UHFFFAOYSA-N
XLogP1.93
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.13
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-iodo-3-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327347
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
4-amino-5-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327699
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327185
4-amino-5-(3,5-diiodophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328789
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[3-chloro-4-[[3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327206
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-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330460) is 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(C(F)(F)F)c(I)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is IINDVCKVMDSIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3IN3O3/c15-14(16,17)7-2-1-5(3-8(7)18)21-9(22)4-6-10(11(21)19)13(24)20-12(6)23/h1-4H,19H2,(H,20,23,24).
What are the key properties of 4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 449.13 g/mol, XLogP of 1.93, 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-iodo-4-(trifluoromethyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).