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

C50H49ClF8N8S2 — CID 165023539

About 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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 165023539) has the molecular formula C50H49ClF8N8S2 and a molecular weight of 1013.57 g/mol. Its IUPAC name is 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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: 165023539
• Molecular Formula: C50H49ClF8N8S2
• Molecular Weight: 1013.57 g/mol
• Exact Mass: 1012.31
• IUPAC Name: 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)cc1F.N#CCc1ccc(CC2CCC3(CCNC3)C2)cc1F
• InChI: InChI=1S/C25H24F4N4S.C17H21FN2.C8H4ClF3N2S/c26-21-10-16(1-2-18(21)4-7-30)9-17-3-5-24(12-17)6-8-33(14-24)22-20-11-19(13-25(27,28)29)34-23(20)32-15-31-22;18-16-10-13(1-2-15(16)4-7-19)9-14-3-5-17(11-14)6-8-20-12-17;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-2,10-11,15,17H,3-6,8-9,12-14H2;1-2,10,14,20H,3-6,8-9,11-12H2;1,3H,2H2
• InChIKey: LNKGVAIETOTXTI-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.57
LogP ≤ 5	12.90
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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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 165023539) is 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)cc1F.N#CCc1ccc(CC2CCC3(CCNC3)C2)cc1F.

What is the InChIKey of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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 LNKGVAIETOTXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4S.C17H21FN2.C8H4ClF3N2S/c26-21-10-16(1-2-18(21)4-7-30)9-17-3-5-24(12-17)6-8-33(14-24)22-20-11-19(13-25(27,28)29)34-23(20)32-15-31-22;18-16-10-13(1-2-15(16)4-7-19)9-14-3-5-17(11-14)6-8-20-12-17;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-2,10-11,15,17H,3-6,8-9,12-14H2;1-2,10,14,20H,3-6,8-9,11-12H2;1,3H,2H2.

What are the key properties of 2-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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 1013.57 g/mol, XLogP of 12.90, 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)-2-fluorophenyl]acetonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;2-[2-fluoro-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 165023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).