1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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

C33H37F3N8O2S2 — CID 118949723

IUPAC1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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)N1CC2CC1CN2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C33H37F3N8O2S2/c1-3-48(45,46)44-19-25-12-26(44)18-42(25)10-11-43-24(16-37)13-28-21(2)22(4-5-30(28)43)17-41-8-6-23(7-9-41)40-31-29-14-27(15-33(34,35)36)47-32(29)39-20-38-31/h3-5,13-14,20,23,25-26H,1,6-12,15,17-19H2,2H3,(H,38,39,40)
InChIKeyJBEMOBUVGCPMRH-UHFFFAOYSA-N
MW698.84 g/mol
LogP5.24
Rot. Bonds10

About 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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 118949723) has the molecular formula C33H37F3N8O2S2 and a molecular weight of 698.84 g/mol. Its IUPAC name is 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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 CID118949723
Molecular FormulaC33H37F3N8O2S2
Molecular Weight698.84 g/mol
Exact Mass698.24
IUPAC Name1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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)N1CC2CC1CN2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
InChIInChI=1S/C33H37F3N8O2S2/c1-3-48(45,46)44-19-25-12-26(44)18-42(25)10-11-43-24(16-37)13-28-21(2)22(4-5-30(28)43)17-41-8-6-23(7-9-41)40-31-29-14-27(15-33(34,35)36)47-32(29)39-20-38-31/h3-5,13-14,20,23,25-26H,1,6-12,15,17-19H2,2H3,(H,38,39,40)
InChIKeyJBEMOBUVGCPMRH-UHFFFAOYSA-N
XLogP5.24
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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 118949723) is 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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)N1CC2CC1CN2CCn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.
What is the InChIKey of 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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 JBEMOBUVGCPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O2S2/c1-3-48(45,46)44-19-25-12-26(44)18-42(25)10-11-43-24(16-37)13-28-21(2)22(4-5-30(28)43)17-41-8-6-23(7-9-41)40-31-29-14-27(15-33(34,35)36)47-32(29)39-20-38-31/h3-5,13-14,20,23,25-26H,1,6-12,15,17-19H2,2H3,(H,38,39,40).
What are the key properties of 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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 698.84 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethenylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-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 118949723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).