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

C32H38FN5O4S — CID 87055392

IUPAC4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1CCC(N2CCN(Cc3cc4c(-c5cc(S(C)(=O)=O)ccc5Oc5ccccc5F)cn(C)c(=O)c4[nH]3)CC2)CC1
InChIInChI=1S/C32H38FN5O4S/c1-35-12-10-23(11-13-35)38-16-14-37(15-17-38)20-22-18-26-27(21-36(2)32(39)31(26)34-22)25-19-24(43(3,40)41)8-9-29(25)42-30-7-5-4-6-28(30)33/h4-9,18-19,21,23,34H,10-17,20H2,1-3H3
InChIKeyXYHGNVUJHFKSIS-UHFFFAOYSA-N
MW607.75 g/mol
LogP4.08
Rot. Bonds7

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

4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 87055392) has the molecular formula C32H38FN5O4S and a molecular weight of 607.75 g/mol. Its IUPAC name is 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID87055392
Molecular FormulaC32H38FN5O4S
Molecular Weight607.75 g/mol
Exact Mass607.26
IUPAC Name4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCN1CCC(N2CCN(Cc3cc4c(-c5cc(S(C)(=O)=O)ccc5Oc5ccccc5F)cn(C)c(=O)c4[nH]3)CC2)CC1
InChIInChI=1S/C32H38FN5O4S/c1-35-12-10-23(11-13-35)38-16-14-37(15-17-38)20-22-18-26-27(21-36(2)32(39)31(26)34-22)25-19-24(43(3,40)41)8-9-29(25)42-30-7-5-4-6-28(30)33/h4-9,18-19,21,23,34H,10-17,20H2,1-3H3
InChIKeyXYHGNVUJHFKSIS-UHFFFAOYSA-N
XLogP4.08
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.75
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-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
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
N-ethyl-4-[5-ethylsulfonyl-2-(2-methylphenoxy)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155534721

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 87055392) is 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is CN1CCC(N2CCN(Cc3cc4c(-c5cc(S(C)(=O)=O)ccc5Oc5ccccc5F)cn(C)c(=O)c4[nH]3)CC2)CC1.
What is the InChIKey of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XYHGNVUJHFKSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O4S/c1-35-12-10-23(11-13-35)38-16-14-37(15-17-38)20-22-18-26-27(21-36(2)32(39)31(26)34-22)25-19-24(43(3,40)41)8-9-29(25)42-30-7-5-4-6-28(30)33/h4-9,18-19,21,23,34H,10-17,20H2,1-3H3.
What are the key properties of 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 607.75 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 87055392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).