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

C22H18F2N2O4S — CID 86287958

IUPAC3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIInChI=1S/C22H18F2N2O4S/c1-26-11-17(15-7-8-25-22(27)21(15)26)16-9-13(12-31(2,28)29)3-5-19(16)30-20-6-4-14(23)10-18(20)24/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyLUILGIUVLRKZHB-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.15
Rot. Bonds5

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

3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86287958) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86287958
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC Name3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIInChI=1S/C22H18F2N2O4S/c1-26-11-17(15-7-8-25-22(27)21(15)26)16-9-13(12-31(2,28)29)3-5-19(16)30-20-6-4-14(23)10-18(20)24/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyLUILGIUVLRKZHB-UHFFFAOYSA-N
XLogP4.15
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mivebresib
CID 71600087
BET bromodomain inhibitor 1
CID 146047136
6-Methyl-4-(2-Phenoxyphenyl)-1,6-Dihydro-7h-Pyrrolo[2,3-C]pyridin-7-One
CID 71616297
N-[3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)-4-Phenoxyphenyl]methanesulfonamide
CID 71616300
N-[4-(2,4-Difluorophenoxy)-3-(1-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-3-Yl)phenyl]ethanesulfonamide
CID 86287690
4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89657560
6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 139341572
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide
CID 71616053
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461
N-[4-cyclohexyloxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617462
4-[2-(2,6-dimethylphenoxy)-5-(ethylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 146027046
4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155523560

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 86287958) is 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(CS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is LUILGIUVLRKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c1-26-11-17(15-7-8-25-22(27)21(15)26)16-9-13(12-31(2,28)29)3-5-19(16)30-20-6-4-14(23)10-18(20)24/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 444.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86287958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).