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

C50H51ClF6N8S2 — CID 165001586

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

2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile (PubChem CID 165001586) has the molecular formula C50H51ClF6N8S2 and a molecular weight of 977.59 g/mol. Its IUPAC name is 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
• PubChem CID: 165001586
• Molecular Formula: C50H51ClF6N8S2
• Molecular Weight: 977.59 g/mol
• Exact Mass: 976.33
• IUPAC Name: 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.N#CCc1ccc(CC2CCC3(CCNC3)C2)cc1
• InChI: InChI=1S/C25H25F3N4S.C17H22N2.C8H4ClF3N2S/c26-25(27,28)14-20-12-21-22(30-16-31-23(21)33-20)32-10-8-24(15-32)7-5-19(13-24)11-18-3-1-17(2-4-18)6-9-29;18-9-6-14-1-3-15(4-2-14)11-16-5-7-17(12-16)8-10-19-13-17;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-4,12,16,19H,5-8,10-11,13-15H2;1-4,16,19H,5-8,10-13H2;1,3H,2H2
• InChIKey: IIDYTOREUYRQFR-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.59
LogP ≤ 5	12.63
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]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile?

The IUPAC name of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile (CID 165001586) is 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile.

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

The canonical SMILES for 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1ccc(CC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.N#CCc1ccc(CC2CCC3(CCNC3)C2)cc1.

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

The InChIKey is IIDYTOREUYRQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4S.C17H22N2.C8H4ClF3N2S/c26-25(27,28)14-20-12-21-22(30-16-31-23(21)33-20)32-10-8-24(15-32)7-5-19(13-24)11-18-3-1-17(2-4-18)6-9-29;18-9-6-14-1-3-15(4-2-14)11-16-5-7-17(12-16)8-10-19-13-17;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-4,12,16,19H,5-8,10-11,13-15H2;1-4,16,19H,5-8,10-13H2;1,3H,2H2.

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

2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile has a molecular weight of 977.59 g/mol, XLogP of 12.63, 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]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]acetonitrile is sourced from PubChem (CID 165001586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).