1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile

C54H55ClF6N8S2 — CID 165015067

About 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile

1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 165015067) has the molecular formula C54H55ClF6N8S2 and a molecular weight of 1029.66 g/mol. Its IUPAC name is 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile
• PubChem CID: 165015067
• Molecular Formula: C54H55ClF6N8S2
• Molecular Weight: 1029.66 g/mol
• Exact Mass: 1028.36
• IUPAC Name: 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CC1(c2ccc(CC3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.N#CC1(c2ccc(CC3CCC4(CCNC4)C3)cc2)CC1
• InChI: InChI=1S/C27H27F3N4S.C19H24N2.C8H4ClF3N2S/c28-27(29,30)14-21-12-22-23(32-17-33-24(22)35-21)34-10-9-25(16-34)6-5-19(13-25)11-18-1-3-20(4-2-18)26(15-31)7-8-26;20-13-19(7-8-19)17-3-1-15(2-4-17)11-16-5-6-18(12-16)9-10-21-14-18;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-4,12,17,19H,5-11,13-14,16H2;1-4,16,21H,5-12,14H2;1,3H,2H2
• InChIKey: KHELPWBCZPOFAB-UHFFFAOYSA-N
• XLogP: 13.60
• 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	1029.66
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile (CID 165015067) is 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CC1(c2ccc(CC3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)CC1.N#CC1(c2ccc(CC3CCC4(CCNC4)C3)cc2)CC1.

What is the InChIKey of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

The InChIKey is KHELPWBCZPOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4S.C19H24N2.C8H4ClF3N2S/c28-27(29,30)14-21-12-22-23(32-17-33-24(22)35-21)34-10-9-25(16-34)6-5-19(13-25)11-18-1-3-20(4-2-18)26(15-31)7-8-26;20-13-19(7-8-19)17-3-1-15(2-4-17)11-16-5-6-18(12-16)9-10-21-14-18;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-4,12,17,19H,5-11,13-14,16H2;1-4,16,21H,5-12,14H2;1,3H,2H2.

What are the key properties of 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile?

1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 1029.66 g/mol, XLogP of 13.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-azaspiro[4.4]nonan-8-ylmethyl)phenyl]cyclopropane-1-carbonitrile;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;1-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]methyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 165015067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).