3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen

C23H27F4N5OS — CID 164982832

About 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen

3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen (PubChem CID 164982832) has the molecular formula C23H27F4N5OS and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen
• PubChem CID: 164982832
• Molecular Formula: C23H27F4N5OS
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.19
• IUPAC Name: 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen
• SMILES: CNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c(F)c1.[H][H].[H][H]
• InChI: InChI=1S/C23H23F4N5OS.2H2/c1-28-20(33)13-2-3-18(17(24)6-13)31-14-8-22(9-14)4-5-32(11-22)19-16-7-15(10-23(25,26)27)34-21(16)30-12-29-19;;/h2-3,6-7,12,14,31H,4-5,8-11H2,1H3,(H,28,33);2*1H
• InChIKey: FSSYINLGVGYZSP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen?

The IUPAC name of 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen (CID 164982832) is 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen.

What is the SMILES notation for 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen?

The canonical SMILES for 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen is CNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c(F)c1.[H][H].[H][H].

What is the InChIKey of 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen?

The InChIKey is FSSYINLGVGYZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5OS.2H2/c1-28-20(33)13-2-3-18(17(24)6-13)31-14-8-22(9-14)4-5-32(11-22)19-16-7-15(10-23(25,26)27)34-21(16)30-12-29-19;;/h2-3,6-7,12,14,31H,4-5,8-11H2,1H3,(H,28,33);2*1H.

What are the key properties of 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen?

3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen has a molecular weight of 497.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen is sourced from PubChem (CID 164982832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).