5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile

C36H44F3N7O2S2 — CID 161066361

IUPAC5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
SMILESCCc1nc(N2CC3(CCCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H44F3N7O2S2/c1-4-32-41-33(30-17-27(18-36(37,38)39)49-34(30)42-32)45-22-35(23-45)10-5-11-44(21-35)20-25-6-7-31-29(24(25)2)16-26(19-40)46(31)15-14-43-12-8-28(9-13-43)50(3,47)48/h6-7,16-17,28H,4-5,8-15,18,20-23H2,1-3H3
InChIKeyUEBOCWHJANKABG-UHFFFAOYSA-N
MW727.92 g/mol
LogP6.10
Rot. Bonds9

About 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile

5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (PubChem CID 161066361) has the molecular formula C36H44F3N7O2S2 and a molecular weight of 727.92 g/mol. Its IUPAC name is 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
PubChem CID161066361
Molecular FormulaC36H44F3N7O2S2
Molecular Weight727.92 g/mol
Exact Mass727.30
IUPAC Name5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
SMILESCCc1nc(N2CC3(CCCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C36H44F3N7O2S2/c1-4-32-41-33(30-17-27(18-36(37,38)39)49-34(30)42-32)45-22-35(23-45)10-5-11-44(21-35)20-25-6-7-31-29(24(25)2)16-26(19-40)46(31)15-14-43-12-8-28(9-13-43)50(3,47)48/h6-7,16-17,28H,4-5,8-15,18,20-23H2,1-3H3
InChIKeyUEBOCWHJANKABG-UHFFFAOYSA-N
XLogP6.10
TPSA98.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.92
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The IUPAC name of 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (CID 161066361) is 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.
What is the SMILES notation for 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The canonical SMILES for 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is CCc1nc(N2CC3(CCCN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
The InChIKey is UEBOCWHJANKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O2S2/c1-4-32-41-33(30-17-27(18-36(37,38)39)49-34(30)42-32)45-22-35(23-45)10-5-11-44(21-35)20-25-6-7-31-29(24(25)2)16-26(19-40)46(31)15-14-43-12-8-28(9-13-43)50(3,47)48/h6-7,16-17,28H,4-5,8-15,18,20-23H2,1-3H3.
What are the key properties of 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?
5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile has a molecular weight of 727.92 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-8-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is sourced from PubChem (CID 161066361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).