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

C25H22FN3O2S — CID 142346389

IUPAC7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
SMILESCCSCc1ccc(Oc2ccc(F)cc2C)c(-c2cn(C)c(=O)c3cc(C#N)[nH]c23)c1
InChIInChI=1S/C25H22FN3O2S/c1-4-32-14-16-5-7-23(31-22-8-6-17(26)9-15(22)2)19(10-16)21-13-29(3)25(30)20-11-18(12-27)28-24(20)21/h5-11,13,28H,4,14H2,1-3H3
InChIKeyRWERFUXYHYTBIO-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.90
Rot. Bonds6

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

7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile (PubChem CID 142346389) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
PubChem CID142346389
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
SMILESCCSCc1ccc(Oc2ccc(F)cc2C)c(-c2cn(C)c(=O)c3cc(C#N)[nH]c23)c1
InChIInChI=1S/C25H22FN3O2S/c1-4-32-14-16-5-7-23(31-22-8-6-17(26)9-15(22)2)19(10-16)21-13-29(3)25(30)20-11-18(12-27)28-24(20)21/h5-11,13,28H,4,14H2,1-3H3
InChIKeyRWERFUXYHYTBIO-UHFFFAOYSA-N
XLogP5.90
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylmethyl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile
CID 134512105
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-(ethylsulfonylmethyl)phenyl]-5-methyl-[1,3]oxazolo[4,5-c]pyridin-4-one
CID 153179462
7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140519
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140520
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
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
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
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-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one
CID 168889984
N-[4-(2,4-difluorophenoxy)-3-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)phenyl]ethanesulfonamide
CID 118027928

Frequently Asked Questions

What is the IUPAC name of 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The IUPAC name of 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile (CID 142346389) is 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile.
What is the SMILES notation for 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The canonical SMILES for 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile is CCSCc1ccc(Oc2ccc(F)cc2C)c(-c2cn(C)c(=O)c3cc(C#N)[nH]c23)c1.
What is the InChIKey of 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
The InChIKey is RWERFUXYHYTBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-4-32-14-16-5-7-23(31-22-8-6-17(26)9-15(22)2)19(10-16)21-13-29(3)25(30)20-11-18(12-27)28-24(20)21/h5-11,13,28H,4,14H2,1-3H3.
What are the key properties of 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile?
7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(ethylsulfanylmethyl)-2-(4-fluoro-2-methylphenoxy)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carbonitrile is sourced from PubChem (CID 142346389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).