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

C33H32F2N4O4S — CID 87054973

IUPAC4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1CCN(Cc2cc3c(-c4cc(S(C)(=O)=O)ccc4Oc4ccc(F)cc4F)cn(C)c(=O)c3[nH]2)C(c2ccccc2)C1
InChIInChI=1S/C33H32F2N4O4S/c1-37-13-14-39(29(20-37)21-7-5-4-6-8-21)18-23-16-26-27(19-38(2)33(40)32(26)36-23)25-17-24(44(3,41)42)10-12-30(25)43-31-11-9-22(34)15-28(31)35/h4-12,15-17,19,29,36H,13-14,18,20H2,1-3H3
InChIKeyLFZXSWKOTULTOA-UHFFFAOYSA-N
MW618.71 g/mol
LogP5.50
Rot. Bonds7

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

4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 87054973) has the molecular formula C33H32F2N4O4S and a molecular weight of 618.71 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID87054973
Molecular FormulaC33H32F2N4O4S
Molecular Weight618.71 g/mol
Exact Mass618.21
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1CCN(Cc2cc3c(-c4cc(S(C)(=O)=O)ccc4Oc4ccc(F)cc4F)cn(C)c(=O)c3[nH]2)C(c2ccccc2)C1
InChIInChI=1S/C33H32F2N4O4S/c1-37-13-14-39(29(20-37)21-7-5-4-6-8-21)18-23-16-26-27(19-38(2)33(40)32(26)36-23)25-17-24(44(3,41)42)10-12-30(25)43-31-11-9-22(34)15-28(31)35/h4-12,15-17,19,29,36H,13-14,18,20H2,1-3H3
InChIKeyLFZXSWKOTULTOA-UHFFFAOYSA-N
XLogP5.50
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

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
N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 86581538
4-(2-cyclohexyloxy-5-ethylsulfonylphenyl)-6-methyl-2-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86582295
N-[4-[[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]anilino]methyl]phenyl]acetamide
CID 117775856
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
2,4-difluoro-5-[(4R)-3-[1-[[2-methyl-6-(4-methylsulfonylphenoxy)-3-pyridyl]methyl]-4-piperidyl]-2-oxo-4-phenyl-imidazolidin-1-yl]benzamide
CID 57394530
2,4-difluoro-5-[(4R)-3-[1-[[6-(2-fluoro-4-methylsulfonyl-phenoxy)-2-methyl-3-pyridyl]methyl]-4-piperidyl]-2-oxo-4-phenyl-imidazolidin-1-yl]benzamide
CID 57401496
4-[2-(2-bromo-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155510847
4-[2-(2,4-difluorophenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155523560
N-ethyl-4-[5-ethylsulfonyl-2-(2-fluoro-6-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155523758
4-[2-(3,5-dimethylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155528199
4-[2-(2-chloro-6-methylphenoxy)-5-ethylsulfonylphenyl]-N-ethyl-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155533972

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 87054973) is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CN1CCN(Cc2cc3c(-c4cc(S(C)(=O)=O)ccc4Oc4ccc(F)cc4F)cn(C)c(=O)c3[nH]2)C(c2ccccc2)C1.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is LFZXSWKOTULTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O4S/c1-37-13-14-39(29(20-37)21-7-5-4-6-8-21)18-23-16-26-27(19-38(2)33(40)32(26)36-23)25-17-24(44(3,41)42)10-12-30(25)43-31-11-9-22(34)15-28(31)35/h4-12,15-17,19,29,36H,13-14,18,20H2,1-3H3.
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 618.71 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 87054973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).