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

C20H12F3N3O3S — CID 169331621

IUPAC4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Sc3cccc(C(F)(F)F)c3)cc1)C(=O)NC2=O
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)10-2-1-3-13(8-10)30-12-6-4-11(5-7-12)26-15(27)9-14-16(17(26)24)19(29)25-18(14)28/h1-9H,24H2,(H,25,28,29)
InChIKeyXHOGPPYGHPYWSO-UHFFFAOYSA-N
MW431.40 g/mol
LogP3.47
Rot. Bonds3

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

4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331621) has the molecular formula C20H12F3N3O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331621
Molecular FormulaC20H12F3N3O3S
Molecular Weight431.40 g/mol
Exact Mass431.06
IUPAC Name4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Sc3cccc(C(F)(F)F)c3)cc1)C(=O)NC2=O
InChIInChI=1S/C20H12F3N3O3S/c21-20(22,23)10-2-1-3-13(8-10)30-12-6-4-11(5-7-12)26-15(27)9-14-16(17(26)24)19(29)25-18(14)28/h1-9H,24H2,(H,25,28,29)
InChIKeyXHOGPPYGHPYWSO-UHFFFAOYSA-N
XLogP3.47
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329632
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
4-amino-5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329595
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-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327185
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
CID 169329692
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-(trifluoromethyl)benzonitrile
CID 169326868
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-(trifluoromethyl)benzonitrile
CID 169327176
4-amino-5-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328057

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331621) is 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(Sc3cccc(C(F)(F)F)c3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XHOGPPYGHPYWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3S/c21-20(22,23)10-2-1-3-13(8-10)30-12-6-4-11(5-7-12)26-15(27)9-14-16(17(26)24)19(29)25-18(14)28/h1-9H,24H2,(H,25,28,29).
What are the key properties of 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 431.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).