N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide

C50H49ClF6N10O2S2 — CID 165021727

About N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide

N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide (PubChem CID 165021727) has the molecular formula C50H49ClF6N10O2S2 and a molecular weight of 1035.58 g/mol. Its IUPAC name is N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide.

Molecular Properties

• Compound Name: N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide
• PubChem CID: 165021727
• Molecular Formula: C50H49ClF6N10O2S2
• Molecular Weight: 1035.58 g/mol
• Exact Mass: 1034.31
• IUPAC Name: N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1cccc(C(=O)NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.N#CCc1cccc(C(=O)NC2CCC3(CCNC3)C2)c1
• InChI: InChI=1S/C25H24F3N5OS.C17H21N3O.C8H4ClF3N2S/c26-25(27,28)13-19-11-20-21(30-15-31-23(20)35-19)33-9-7-24(14-33)6-4-18(12-24)32-22(34)17-3-1-2-16(10-17)5-8-29;18-8-5-13-2-1-3-14(10-13)16(21)20-15-4-6-17(11-15)7-9-19-12-17;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,10-11,15,18H,4-7,9,12-14H2,(H,32,34);1-3,10,15,19H,4-7,9,11-12H2,(H,20,21);1,3H,2H2
• InChIKey: LGLGRYFEFMAQCH-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 172.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.58
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide (CID 165021727) is N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide.

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

The canonical SMILES for N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1cccc(C(=O)NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.N#CCc1cccc(C(=O)NC2CCC3(CCNC3)C2)c1.

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

The InChIKey is LGLGRYFEFMAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS.C17H21N3O.C8H4ClF3N2S/c26-25(27,28)13-19-11-20-21(30-15-31-23(20)35-19)33-9-7-24(14-33)6-4-18(12-24)32-22(34)17-3-1-2-16(10-17)5-8-29;18-8-5-13-2-1-3-14(10-13)16(21)20-15-4-6-17(11-15)7-9-19-12-17;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,10-11,15,18H,4-7,9,12-14H2,(H,32,34);1-3,10,15,19H,4-7,9,11-12H2,(H,20,21);1,3H,2H2.

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

N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide has a molecular weight of 1035.58 g/mol, XLogP of 10.51, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzamide is sourced from PubChem (CID 165021727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).