3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

C23H19F2N3O6S — CID 90416278

IUPAC3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C23H19F2N3O6S/c1-3-35(32,33)27-13-5-7-19(34-20-6-4-12(24)8-17(20)25)14(9-13)16-11-28(2)21-15(16)10-18(23(30)31)26-22(21)29/h4-11,27H,3H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyBWXSBZQYEVQHBK-UHFFFAOYSA-N
MW503.48 g/mol
LogP4.06
Rot. Bonds7

About 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid

3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid (PubChem CID 90416278) has the molecular formula C23H19F2N3O6S and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
PubChem CID90416278
Molecular FormulaC23H19F2N3O6S
Molecular Weight503.48 g/mol
Exact Mass503.10
IUPAC Name3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]c(C(=O)O)cc23)c1
InChIInChI=1S/C23H19F2N3O6S/c1-3-35(32,33)27-13-5-7-19(34-20-6-4-12(24)8-17(20)25)14(9-13)16-11-28(2)21-15(16)10-18(23(30)31)26-22(21)29/h4-11,27H,3H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyBWXSBZQYEVQHBK-UHFFFAOYSA-N
XLogP4.06
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.48
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid 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]-7-methoxy-1-methylpyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 90416675
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-5-methyl-4-oxothieno[3,2-c]pyridine-2-carboxylic acid
CID 155457492
ethyl 1-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-3-methyl-4-oxo-2,5-dihydropyrrolo[3,4-c]pyridine-6-carboxylate
CID 86270530
N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 134512602
N-[3-[4-amino-1-methyl-5-(methyldiazenyl)-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 137277717
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-[4-(furan-2-yl)-1-methyl-6-oxo-3-pyridinyl]phenyl]ethanesulfonamide
CID 72551225
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-[1,3]oxazolo[5,4-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 118028184
N-[4-(2,4-difluorophenoxy)-3-(1-methyl-6-oxo-4-piperidin-4-yloxy-3-pyridinyl)phenyl]ethanesulfonamide
CID 90019066
N-[4-(2,4-difluorophenoxy)-3-(5-methyl-4-oxo-2-propan-2-yloxypyrazolo[4,3-c]pyridin-7-yl)phenyl]ethanesulfonamide
CID 134512215
N-[3-[4-(2-azaspiro[3.3]heptan-6-yloxy)-1-methyl-6-oxo-3-pyridinyl]-4-(2,4-difluorophenoxy)phenyl]ethanesulfonamide
CID 134495256

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid (CID 90416278) is 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c3c(=O)[nH]c(C(=O)O)cc23)c1.
What is the InChIKey of 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid?
The InChIKey is BWXSBZQYEVQHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O6S/c1-3-35(32,33)27-13-5-7-19(34-20-6-4-12(24)8-17(20)25)14(9-13)16-11-28(2)21-15(16)10-18(23(30)31)26-22(21)29/h4-11,27H,3H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid?
3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylamino)phenyl]-1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 90416278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).