7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile

C24H19F2N3O2S — CID 134512105

IUPAC7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
SMILESCCSCc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C#N)[nH]c23)c1
InChIInChI=1S/C24H19F2N3O2S/c1-3-32-13-14-4-6-21(31-22-7-5-15(25)9-20(22)26)17(8-14)19-12-29(2)24(30)18-10-16(11-27)28-23(18)19/h4-10,12,28H,3,13H2,1-2H3
InChIKeyUYBATTABWWDZQT-UHFFFAOYSA-N
MW451.50 g/mol
LogP5.73
Rot. Bonds6

About 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile (PubChem CID 134512105) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
PubChem CID134512105
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
SMILESCCSCc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C#N)[nH]c23)c1
InChIInChI=1S/C24H19F2N3O2S/c1-3-32-13-14-4-6-21(31-22-7-5-15(25)9-20(22)26)17(8-14)19-12-29(2)24(30)18-10-16(11-27)28-23(18)19/h4-10,12,28H,3,13H2,1-2H3
InChIKeyUYBATTABWWDZQT-UHFFFAOYSA-N
XLogP5.73
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 142346389
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512360
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
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
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
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-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfonylmethyl)phenyl]-5-methyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 153179462
5-[2-(2,4-difluorophenoxy)-5-(methylsulfinylmethyl)phenyl]-3-fluoro-1-methylpyridin-2-one
CID 123323276
N-[3-(7-cyano-2-methyl-1-oxoisoquinolin-4-yl)-4-(2,4-difluorophenoxy)phenyl]ethenesulfonamide
CID 146575843
4-[[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)anilino]methyl]benzonitrile
CID 118116399

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile (CID 134512105) is 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile.
What is the SMILES notation for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The canonical SMILES for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile is CCSCc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3cc(C#N)[nH]c23)c1.
What is the InChIKey of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The InChIKey is UYBATTABWWDZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-3-32-13-14-4-6-21(31-22-7-5-15(25)9-20(22)26)17(8-14)19-12-29(2)24(30)18-10-16(11-27)28-23(18)19/h4-10,12,28H,3,13H2,1-2H3.
What are the key properties of 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile has a molecular weight of 451.50 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile is sourced from PubChem (CID 134512105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).