4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C22H19ClFN3O3S — CID 135227198

IUPAC4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[H]N=S(=O)(CC)c1ccc(Oc2ccc(Cl)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C22H19ClFN3O3S/c1-3-31(25,29)14-5-7-19(30-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-26-21/h4-12,25-26H,3H2,1-2H3
InChIKeyRDIJEBUROXHRPE-UHFFFAOYSA-N
MW459.93 g/mol
LogP5.54
Rot. Bonds5

About 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135227198) has the molecular formula C22H19ClFN3O3S and a molecular weight of 459.93 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135227198
Molecular FormulaC22H19ClFN3O3S
Molecular Weight459.93 g/mol
Exact Mass459.08
IUPAC Name4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[H]N=S(=O)(CC)c1ccc(Oc2ccc(Cl)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C22H19ClFN3O3S/c1-3-31(25,29)14-5-7-19(30-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-26-21/h4-12,25-26H,3H2,1-2H3
InChIKeyRDIJEBUROXHRPE-UHFFFAOYSA-N
XLogP5.54
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
4-[2-(2,4-difluorophenoxy)-5-(oxetan-3-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226946
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-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226795
4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 142401024
4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86721045
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-[5-(cyclobutylsulfonimidoyl)-2-(cyclopropylmethoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227042
4-[3-amino-2-(2,4-difluorophenoxy)-4-hydrazinylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 144852829
4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 118132045
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227134
3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
CID 86582917

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135227198) is 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is [H]N=S(=O)(CC)c1ccc(Oc2ccc(Cl)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is RDIJEBUROXHRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3S/c1-3-31(25,29)14-5-7-19(30-20-6-4-13(23)10-18(20)24)16(11-14)17-12-27(2)22(28)21-15(17)8-9-26-21/h4-12,25-26H,3H2,1-2H3.
What are the key properties of 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 459.93 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135227198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).