2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile

C54H59ClF6N8S2 — CID 165070507

About 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile

2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile (PubChem CID 165070507) has the molecular formula C54H59ClF6N8S2 and a molecular weight of 1033.70 g/mol. Its IUPAC name is 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile
• PubChem CID: 165070507
• Molecular Formula: C54H59ClF6N8S2
• Molecular Weight: 1033.70 g/mol
• Exact Mass: 1032.39
• IUPAC Name: 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile
• SMILES: CC(C)(C#N)c1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.CC(C)(C#N)c1ccc(CC2CCC3(CCNC3)C2)cc1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
• InChI: InChI=1S/C27H29F3N4S.C19H26N2.C8H4ClF3N2S/c1-25(2,15-31)20-5-3-18(4-6-20)11-19-7-8-26(13-19)9-10-34(16-26)23-22-12-21(14-27(28,29)30)35-24(22)33-17-32-23;1-18(2,13-20)17-5-3-15(4-6-17)11-16-7-8-19(12-16)9-10-21-14-19;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h3-6,12,17,19H,7-11,13-14,16H2,1-2H3;3-6,16,21H,7-12,14H2,1-2H3;1,3H,2H2
• InChIKey: SREXAXMYXPUERV-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.70
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile?

The IUPAC name of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile (CID 165070507) is 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile.

What is the SMILES notation for 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile?

The canonical SMILES for 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.CC(C)(C#N)c1ccc(CC2CCC3(CCNC3)C2)cc1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.

What is the InChIKey of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile?

The InChIKey is SREXAXMYXPUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4S.C19H26N2.C8H4ClF3N2S/c1-25(2,15-31)20-5-3-18(4-6-20)11-19-7-8-26(13-19)9-10-34(16-26)23-22-12-21(14-27(28,29)30)35-24(22)33-17-32-23;1-18(2,13-20)17-5-3-15(4-6-17)11-16-7-8-19(12-16)9-10-21-14-19;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h3-6,12,17,19H,7-11,13-14,16H2,1-2H3;3-6,16,21H,7-12,14H2,1-2H3;1,3H,2H2.

What are the key properties of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile?

2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile has a molecular weight of 1033.70 g/mol, XLogP of 14.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]-2-methylpropanenitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-methyl-2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]propanenitrile is sourced from PubChem (CID 165070507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).