4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine

C27H27F2N3O8S2 — CID 90200123

IUPAC4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine
SMILESCCOC(=O)c1cc2c(-c3cc(N(CCS(=O)(=O)CC)S(=O)O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H27F2N3O8S2/c1-4-39-27(34)22-14-19-20(15-31(3)26(33)25(19)30-22)18-13-17(32(41(35)36)10-11-42(37,38)5-2)7-9-23(18)40-24-8-6-16(28)12-21(24)29/h6-9,12-15,30H,4-5,10-11H2,1-3H3,(H,35,36)
InChIKeyIKJZOEKKLJBBFG-UHFFFAOYSA-N
MW623.66 g/mol
LogP4.16
Rot. Bonds11

About 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine

4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine (PubChem CID 90200123) has the molecular formula C27H27F2N3O8S2 and a molecular weight of 623.66 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine
PubChem CID90200123
Molecular FormulaC27H27F2N3O8S2
Molecular Weight623.66 g/mol
Exact Mass623.12
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine
SMILESCCOC(=O)c1cc2c(-c3cc(N(CCS(=O)(=O)CC)S(=O)O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C27H27F2N3O8S2/c1-4-39-27(34)22-14-19-20(15-31(3)26(33)25(19)30-22)18-13-17(32(41(35)36)10-11-42(37,38)5-2)7-9-23(18)40-24-8-6-16(28)12-21(24)29/h6-9,12-15,30H,4-5,10-11H2,1-3H3,(H,35,36)
InChIKeyIKJZOEKKLJBBFG-UHFFFAOYSA-N
XLogP4.16
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine 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

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-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 118110301
4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 142401024
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-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
N-(4-ethylbenzene-5-id-1-yl)-4-[5-ethylsulfonyl-2-(4-fluoro-2,6-dimethylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;rhenium
CID 168980323
5-[2-(2,4-difluorophenoxy)-5-methylphenyl]-3-[ethyl(methyl)amino]-1,4-dimethylpyridin-2-one
CID 142346200
5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one
CID 118093648
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581537

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 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) is 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine is CCOC(=O)c1cc2c(-c3cc(N(CCS(=O)(=O)CC)S(=O)O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine?
The InChIKey is IKJZOEKKLJBBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O8S2/c1-4-39-27(34)22-14-19-20(15-31(3)26(33)25(19)30-22)18-13-17(32(41(35)36)10-11-42(37,38)5-2)7-9-23(18)40-24-8-6-16(28)12-21(24)29/h6-9,12-15,30H,4-5,10-11H2,1-3H3,(H,35,36).
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine?
4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine has a molecular weight of 623.66 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-[2-ethylsulfonylethyl(sulfino)amino]phenyl]-2-ethoxycarbonyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 90200123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).