5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

C36H44ClFN8O3S — CID 138497654

IUPAC5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC3(CCN(c4c(Oc5ccc(Cl)cc5F)ncn4C)C3)C2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C36H44ClFN8O3S/c1-25(43-13-15-45(16-14-43)50(4,47)48)20-46-29(19-39)18-30-26(2)27(5-7-32(30)46)21-42-11-9-36(22-42)10-12-44(23-36)35-34(40-24-41(35)3)49-33-8-6-28(37)17-31(33)38/h5-8,17-18,24-25H,9-16,20-23H2,1-4H3
InChIKeyDASYEWMLZQEZNR-UHFFFAOYSA-N
MW723.32 g/mol
LogP5.21
Rot. Bonds9

About 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile

5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (PubChem CID 138497654) has the molecular formula C36H44ClFN8O3S and a molecular weight of 723.32 g/mol. Its IUPAC name is 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
PubChem CID138497654
Molecular FormulaC36H44ClFN8O3S
Molecular Weight723.32 g/mol
Exact Mass722.29
IUPAC Name5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC3(CCN(c4c(Oc5ccc(Cl)cc5F)ncn4C)C3)C2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C36H44ClFN8O3S/c1-25(43-13-15-45(16-14-43)50(4,47)48)20-46-29(19-39)18-30-26(2)27(5-7-32(30)46)21-42-11-9-36(22-42)10-12-44(23-36)35-34(40-24-41(35)3)49-33-8-6-28(37)17-31(33)38/h5-8,17-18,24-25H,9-16,20-23H2,1-4H3
InChIKeyDASYEWMLZQEZNR-UHFFFAOYSA-N
XLogP5.21
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.32
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile with MolForge

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Related Compounds

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
4-[(2S)-1-[5-[[2-[2-amino-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-2-cyano-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
CID 138497587
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-[(2S)-1-[2-cyano-5-[[2-[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperidine-4-sulfonamide
CID 138497736
4-methyl-5-[[2-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
CID 142548404
1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
CID 176734128
4-[(2S)-1-[2-cyano-5-[[7-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3-oxo-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-methylindol-1-yl]propan-2-yl]-N-methylpiperazine-1-sulfonamide
CID 146786731
4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;sulfane
CID 158264313
4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]-5-[[4-[[2-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 138497356
4-[[1-[[2-cyano-4-methyl-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-5-carboxylic acid
CID 138497517
4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoro-1-hydroxyethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[(2S)-2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile
CID 170097489
1-[3,3-difluoro-2-(4-methylsulfonylpiperazin-1-yl)propyl]-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 130440333

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The IUPAC name of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile (CID 138497654) is 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is Cc1c(CN2CCC3(CCN(c4c(Oc5ccc(Cl)cc5F)ncn4C)C3)C2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
The InChIKey is DASYEWMLZQEZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN8O3S/c1-25(43-13-15-45(16-14-43)50(4,47)48)20-46-29(19-39)18-30-26(2)27(5-7-32(30)46)21-42-11-9-36(22-42)10-12-44(23-36)35-34(40-24-41(35)3)49-33-8-6-28(37)17-31(33)38/h5-8,17-18,24-25H,9-16,20-23H2,1-4H3.
What are the key properties of 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile?
5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile has a molecular weight of 723.32 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[5-(4-chloro-2-fluorophenoxy)-3-methylimidazol-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 138497654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).