ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate

C25H23F2N3O6S — CID 86270530

IUPACethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3ccc(F)cc3F)[nH]c(C)c2c(=O)[nH]1
InChIInChI=1S/C25H23F2N3O6S/c1-4-35-25(32)19-12-17-22(24(31)29-19)13(3)28-23(17)16-11-15(30-37(33,34)5-2)7-9-20(16)36-21-8-6-14(26)10-18(21)27/h6-12,28,30H,4-5H2,1-3H3,(H,29,31)
InChIKeyQDLQUZYFIIBNAZ-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.84
Rot. Bonds8

About ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate

ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate (PubChem CID 86270530) has the molecular formula C25H23F2N3O6S and a molecular weight of 531.54 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
PubChem CID86270530
Molecular FormulaC25H23F2N3O6S
Molecular Weight531.54 g/mol
Exact Mass531.13
IUPAC Nameethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3ccc(F)cc3F)[nH]c(C)c2c(=O)[nH]1
InChIInChI=1S/C25H23F2N3O6S/c1-4-35-25(32)19-12-17-22(24(31)29-19)13(3)28-23(17)16-11-15(30-37(33,34)5-2)7-9-20(16)36-21-8-6-14(26)10-18(21)27/h6-12,28,30H,4-5H2,1-3H3,(H,29,31)
InChIKeyQDLQUZYFIIBNAZ-UHFFFAOYSA-N
XLogP4.84
TPSA130.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416278
N-[4-(2,4-difluorophenoxy)-3-(4-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118025004
N-[4-(2,4-difluorophenoxy)-3-(5-ethynyl-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118024917
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-6-oxo-5-(2,2,2-trifluoroethoxy)-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 118024919
N-[4-(2,4-difluorophenoxy)-3-(1-hydroxy-2-methyl-6-methylimino-4-pyridinyl)phenyl]ethanesulfonamide
CID 163214150
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
N-[4-(2,4-difluorophenoxy)-3-(2-methoxy-6-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 163214157
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine
CID 90200123
N-[4-(2,4-difluorophenoxy)-3-[2-methyl-4-[(1-methylpyrrolidin-3-yl)methoxy]-6-oxo-1H-pyridin-3-yl]phenyl]ethanesulfonamide
CID 90019077

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate (CID 86270530) is ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate is CCOC(=O)c1cc2c(-c3cc(NS(=O)(=O)CC)ccc3Oc3ccc(F)cc3F)[nH]c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is QDLQUZYFIIBNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O6S/c1-4-35-25(32)19-12-17-22(24(31)29-19)13(3)28-23(17)16-11-15(30-37(33,34)5-2)7-9-20(16)36-21-8-6-14(26)10-18(21)27/h6-12,28,30H,4-5H2,1-3H3,(H,29,31).
What are the key properties of ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate?
ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 4.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 86270530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).