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

C19H10ClF3N4O3S — CID 169329632

IUPAC4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Sc3ncc(C(F)(F)F)cc3Cl)cc1)C(=O)NC2=O
InChIInChI=1S/C19H10ClF3N4O3S/c20-12-5-8(19(21,22)23)7-25-18(12)31-10-3-1-9(2-4-10)27-13(28)6-11-14(15(27)24)17(30)26-16(11)29/h1-7H,24H2,(H,26,29,30)
InChIKeyOALGTVXHZZEAOF-UHFFFAOYSA-N
MW466.83 g/mol
LogP3.52
Rot. Bonds3

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

4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329632) has the molecular formula C19H10ClF3N4O3S and a molecular weight of 466.83 g/mol. Its IUPAC name is 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329632
Molecular FormulaC19H10ClF3N4O3S
Molecular Weight466.83 g/mol
Exact Mass466.01
IUPAC Name4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(Sc3ncc(C(F)(F)F)cc3Cl)cc1)C(=O)NC2=O
InChIInChI=1S/C19H10ClF3N4O3S/c20-12-5-8(19(21,22)23)7-25-18(12)31-10-3-1-9(2-4-10)27-13(28)6-11-14(15(27)24)17(30)26-16(11)29/h1-7H,24H2,(H,26,29,30)
InChIKeyOALGTVXHZZEAOF-UHFFFAOYSA-N
XLogP3.52
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329632) is 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(Sc3ncc(C(F)(F)F)cc3Cl)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is OALGTVXHZZEAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O3S/c20-12-5-8(19(21,22)23)7-25-18(12)31-10-3-1-9(2-4-10)27-13(28)6-11-14(15(27)24)17(30)26-16(11)29/h1-7H,24H2,(H,26,29,30).
What are the key properties of 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 466.83 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).