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

C24H24F3N5O2S2 — CID 164823939

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

3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide (PubChem CID 164823939) has the molecular formula C24H24F3N5O2S2 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
• PubChem CID: 164823939
• Molecular Formula: C24H24F3N5O2S2
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.13
• IUPAC Name: 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
• SMILES: N#CCc1cccc(S(=O)(=O)NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1
• InChI: InChI=1S/C24H24F3N5O2S2/c25-24(26,27)13-18-11-20-21(29-15-30-22(20)35-18)32-9-7-23(14-32)6-4-17(12-23)31-36(33,34)19-3-1-2-16(10-19)5-8-28/h1-3,10-11,15,17,31H,4-7,9,12-14H2
• InChIKey: ZXXFYCCQDUYVSV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide (CID 164823939) is 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide.

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

The canonical SMILES for 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide is N#CCc1cccc(S(=O)(=O)NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.

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

The InChIKey is ZXXFYCCQDUYVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S2/c25-24(26,27)13-18-11-20-21(29-15-30-22(20)35-18)32-9-7-23(14-32)6-4-17(12-23)31-36(33,34)19-3-1-2-16(10-19)5-8-28/h1-3,10-11,15,17,31H,4-7,9,12-14H2.

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

3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide has a molecular weight of 535.62 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide is sourced from PubChem (CID 164823939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).