2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide

C39H48FN7O5S — CID 157107583

IUPAC2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide
SMILESCNS(=O)(=O)C1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(NC5=C(Oc6ccc(F)cc6C(=O)N(C)C)C(=O)CC=C5)CC4)ccc32)CC1
InChIInChI=1S/C39H48FN7O5S/c1-26-27(8-10-35-32(26)23-30(24-41)47(35)21-20-45-18-14-31(15-19-45)53(50,51)42-2)25-46-16-12-29(13-17-46)43-34-6-5-7-36(48)38(34)52-37-11-9-28(40)22-33(37)39(49)44(3)4/h5-6,8-11,22-23,29,31,42-43H,7,12-21,25H2,1-4H3
InChIKeyAGLYQKOTIUMCNU-UHFFFAOYSA-N
MW745.92 g/mol
LogP4.05
Rot. Bonds12

About 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide

2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide (PubChem CID 157107583) has the molecular formula C39H48FN7O5S and a molecular weight of 745.92 g/mol. Its IUPAC name is 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide
PubChem CID157107583
Molecular FormulaC39H48FN7O5S
Molecular Weight745.92 g/mol
Exact Mass745.34
IUPAC Name2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide
SMILESCNS(=O)(=O)C1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(NC5=C(Oc6ccc(F)cc6C(=O)N(C)C)C(=O)CC=C5)CC4)ccc32)CC1
InChIInChI=1S/C39H48FN7O5S/c1-26-27(8-10-35-32(26)23-30(24-41)47(35)21-20-45-18-14-31(15-19-45)53(50,51)42-2)25-46-16-12-29(13-17-46)43-34-6-5-7-36(48)38(34)52-37-11-9-28(40)22-33(37)39(49)44(3)4/h5-6,8-11,22-23,29,31,42-43H,7,12-21,25H2,1-4H3
InChIKeyAGLYQKOTIUMCNU-UHFFFAOYSA-N
XLogP4.05
TPSA140.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-[4-[[1-[[2-cyano-4-methyl-1-[(4-methylmorpholin-2-yl)methyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-5-fluoro-N,N-dimethylbenzamide
CID 142493247
5-chloro-2-[3-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrazin-2-yl]oxy-N,N-dimethylbenzamide
CID 166559363
2-[4-[[1-[[2-cyano-4-methyl-1-[2-(2-methyl-1-methylsulfonylpiperidin-4-yl)ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 142493185
1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 157331945
5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
CID 170062352
2-[3-[7-[[2-cyano-4-methyl-1-[2-(5-oxomorpholin-2-yl)ethyl]indol-5-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]pyrazine-2-carbonyl]-5-fluoro-N,N-dimethylbenzamide
CID 138497632
1-[1-[5-[[5-[4-(4-chloro-2-fluorophenoxy)-1-methylpyrazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 138497765
1-[2-[4-[(E)-but-2-enoyl]piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130375978
4-methyl-1-[2-(2-prop-2-enoyl-2,8-diazaspiro[4.5]decan-8-yl)ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130376130
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 118888674
5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(4-methyl-3-oxopiperazin-1-yl)ethyl]indole-2-carbonitrile
CID 162064117
N-[1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperidin-4-yl]propanamide;N-[1-[(2S)-1-[2-cyano-5-[[4-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]piperidin-4-yl]prop-2-enamide;1-[(2S)-1-[2-cyano-5-[[4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 159087906

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide (CID 157107583) is 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide is CNS(=O)(=O)C1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(NC5=C(Oc6ccc(F)cc6C(=O)N(C)C)C(=O)CC=C5)CC4)ccc32)CC1.
What is the InChIKey of 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is AGLYQKOTIUMCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48FN7O5S/c1-26-27(8-10-35-32(26)23-30(24-41)47(35)21-20-45-18-14-31(15-19-45)53(50,51)42-2)25-46-16-12-29(13-17-46)43-34-6-5-7-36(48)38(34)52-37-11-9-28(40)22-33(37)39(49)44(3)4/h5-6,8-11,22-23,29,31,42-43H,7,12-21,25H2,1-4H3.
What are the key properties of 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide?
2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 745.92 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[[2-cyano-4-methyl-1-[2-[4-(methylsulfamoyl)piperidin-1-yl]ethyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-oxocyclohexa-1,3-dien-1-yl]oxy-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 157107583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).