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

C48H47ClF6N8S2 — CID 164980242

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

3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile (PubChem CID 164980242) has the molecular formula C48H47ClF6N8S2 and a molecular weight of 949.53 g/mol. Its IUPAC name is 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile
• PubChem CID: 164980242
• Molecular Formula: C48H47ClF6N8S2
• Molecular Weight: 949.53 g/mol
• Exact Mass: 948.30
• IUPAC Name: 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#Cc1cccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.N#Cc1cccc(CC2CCC3(CCNC3)C2)c1
• InChI: InChI=1S/C24H23F3N4S.C16H20N2.C8H4ClF3N2S/c25-24(26,27)12-19-10-20-21(29-15-30-22(20)32-19)31-7-6-23(14-31)5-4-17(11-23)8-16-2-1-3-18(9-16)13-28;17-11-15-3-1-2-13(9-15)8-14-4-5-16(10-14)6-7-18-12-16;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,9-10,15,17H,4-8,11-12,14H2;1-3,9,14,18H,4-8,10,12H2;1,3H,2H2
• InChIKey: FJKPPDRBSKVVBZ-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.53
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile (CID 164980242) is 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile.

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

The canonical SMILES for 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#Cc1cccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.N#Cc1cccc(CC2CCC3(CCNC3)C2)c1.

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

The InChIKey is FJKPPDRBSKVVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4S.C16H20N2.C8H4ClF3N2S/c25-24(26,27)12-19-10-20-21(29-15-30-22(20)32-19)31-7-6-23(14-31)5-4-17(11-23)8-16-2-1-3-18(9-16)13-28;17-11-15-3-1-2-13(9-15)8-14-4-5-16(10-14)6-7-18-12-16;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,9-10,15,17H,4-8,11-12,14H2;1-3,9,14,18H,4-8,10,12H2;1,3H,2H2.

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

3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile has a molecular weight of 949.53 g/mol, XLogP of 12.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-azaspiro[4.4]nonan-8-ylmethyl)benzonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 164980242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).