2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

C15H13ClFN3O3S — CID 159833424

IUPAC2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(F)cc3S(C)(=O)=O)c2C1=O
InChIInChI=1S/C15H13ClFN3O3S/c1-20-7-11-14(15(20)21)10(6-13(16)19-11)18-9-4-3-8(17)5-12(9)24(2,22)23/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyWPTVDVCCUDUCEC-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.61
Rot. Bonds3

About 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one

2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 159833424) has the molecular formula C15H13ClFN3O3S and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID159833424
Molecular FormulaC15H13ClFN3O3S
Molecular Weight369.81 g/mol
Exact Mass369.04
IUPAC Name2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1Cc2nc(Cl)cc(Nc3ccc(F)cc3S(C)(=O)=O)c2C1=O
InChIInChI=1S/C15H13ClFN3O3S/c1-20-7-11-14(15(20)21)10(6-13(16)19-11)18-9-4-3-8(17)5-12(9)24(2,22)23/h3-6H,7H2,1-2H3,(H,18,19)
InChIKeyWPTVDVCCUDUCEC-UHFFFAOYSA-N
XLogP2.61
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 159833424) is 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is CN1Cc2nc(Cl)cc(Nc3ccc(F)cc3S(C)(=O)=O)c2C1=O.
What is the InChIKey of 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WPTVDVCCUDUCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O3S/c1-20-7-11-14(15(20)21)10(6-13(16)19-11)18-9-4-3-8(17)5-12(9)24(2,22)23/h3-6H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 369.81 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-fluoro-2-methylsulfonylanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159833424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).