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

C36H44F3N7O2S2 — CID 147600437

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

5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (PubChem CID 147600437) has the molecular formula C36H44F3N7O2S2 and a molecular weight of 727.92 g/mol. Its IUPAC name is 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
• PubChem CID: 147600437
• Molecular Formula: C36H44F3N7O2S2
• Molecular Weight: 727.92 g/mol
• Exact Mass: 727.30
• IUPAC Name: 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile
• SMILES: CCc1nc(N2CCCC3(CN(Cc4ccc5c(cc(C#N)n5CCN5CCC(S(C)(=O)=O)CC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C36H44F3N7O2S2/c1-4-32-41-33(30-17-27(18-36(37,38)39)49-34(30)42-32)45-11-5-10-35(23-45)21-44(22-35)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
• InChIKey: GAALBFJMIRAGNZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 98.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.92
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

The IUPAC name of 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile (CID 147600437) is 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile.

What is the SMILES notation for 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

The canonical SMILES for 5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is CCc1nc(N2CCCC3(CN(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-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

The InChIKey is GAALBFJMIRAGNZ-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)45-11-5-10-35(23-45)21-44(22-35)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-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile?

5-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-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-[[8-[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[3.5]nonan-2-yl]methyl]-4-methyl-1-[2-(4-methylsulfonylpiperidin-1-yl)ethyl]indole-2-carbonitrile is sourced from PubChem (CID 147600437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).