1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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

C34H39F3N8O2S2 — CID 130375991

IUPAC1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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
SMILESC=CS(=O)(=O)N1CC2CCC(C1)N2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C34H39F3N8O2S2/c1-3-49(46,47)43-19-25-5-6-26(20-43)44(25)12-13-45-27(17-38)14-29-22(2)23(4-7-31(29)45)18-42-10-8-24(9-11-42)41-32-30-15-28(16-34(35,36)37)48-33(30)40-21-39-32/h3-4,7,14-15,21,24-26H,1,5-6,8-13,16,18-20H2,2H3,(H,39,40,41)
InChIKeyHHXQIOLDFRNWBU-UHFFFAOYSA-N
MW712.87 g/mol
LogP5.63
Rot. Bonds10

About 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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

1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 (PubChem CID 130375991) has the molecular formula C34H39F3N8O2S2 and a molecular weight of 712.87 g/mol. Its IUPAC name is 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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.

Molecular Properties

Compound Name1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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
PubChem CID130375991
Molecular FormulaC34H39F3N8O2S2
Molecular Weight712.87 g/mol
Exact Mass712.26
IUPAC Name1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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
SMILESC=CS(=O)(=O)N1CC2CCC(C1)N2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C34H39F3N8O2S2/c1-3-49(46,47)43-19-25-5-6-26(20-43)44(25)12-13-45-27(17-38)14-29-22(2)23(4-7-31(29)45)18-42-10-8-24(9-11-42)41-32-30-15-28(16-34(35,36)37)48-33(30)40-21-39-32/h3-4,7,14-15,21,24-26H,1,5-6,8-13,16,18-20H2,2H3,(H,39,40,41)
InChIKeyHHXQIOLDFRNWBU-UHFFFAOYSA-N
XLogP5.63
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.87
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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?
The IUPAC name of 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 130375991) is 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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.
What is the SMILES notation for 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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?
The canonical SMILES for 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 is C=CS(=O)(=O)N1CC2CCC(C1)N2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.
What is the InChIKey of 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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?
The InChIKey is HHXQIOLDFRNWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N8O2S2/c1-3-49(46,47)43-19-25-5-6-26(20-43)44(25)12-13-45-27(17-38)14-29-22(2)23(4-7-31(29)45)18-42-10-8-24(9-11-42)41-32-30-15-28(16-34(35,36)37)48-33(30)40-21-39-32/h3-4,7,14-15,21,24-26H,1,5-6,8-13,16,18-20H2,2H3,(H,39,40,41).
What are the key properties of 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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?
1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 has a molecular weight of 712.87 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethenylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-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 is sourced from PubChem (CID 130375991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).