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

C15H8Cl2F3N3O4 — CID 169330416

IUPAC4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)C(=O)NC2=O
InChIInChI=1S/C15H8Cl2F3N3O4/c16-7-2-1-5(3-8(7)27-15(19,20)14(17)18)23-9(24)4-6-10(11(23)21)13(26)22-12(6)25/h1-4,14H,21H2,(H,22,25,26)
InChIKeyHSUGVQIBMJUBST-UHFFFAOYSA-N
MW422.15 g/mol
LogP2.46
Rot. Bonds4

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

4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330416) has the molecular formula C15H8Cl2F3N3O4 and a molecular weight of 422.15 g/mol. Its IUPAC name is 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330416
Molecular FormulaC15H8Cl2F3N3O4
Molecular Weight422.15 g/mol
Exact Mass420.98
IUPAC Name4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)C(=O)NC2=O
InChIInChI=1S/C15H8Cl2F3N3O4/c16-7-2-1-5(3-8(7)27-15(19,20)14(17)18)23-9(24)4-6-10(11(23)21)13(26)22-12(6)25/h1-4,14H,21H2,(H,22,25,26)
InChIKeyHSUGVQIBMJUBST-UHFFFAOYSA-N
XLogP2.46
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(difluoromethoxy)-4-methoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330756
4-amino-5-(3-chloro-4,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328079
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-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
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-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
4-amino-5-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328528

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330416) is 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(Cl)c(OC(F)(F)C(F)Cl)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is HSUGVQIBMJUBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N3O4/c16-7-2-1-5(3-8(7)27-15(19,20)14(17)18)23-9(24)4-6-10(11(23)21)13(26)22-12(6)25/h1-4,14H,21H2,(H,22,25,26).
What are the key properties of 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 422.15 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-chloro-3-(2-chloro-1,1,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).