2,3-difluoro-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

C23H22F5N5OS — CID 164823880

About 2,3-difluoro-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

2,3-difluoro-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 (PubChem CID 164823880) has the molecular formula C23H22F5N5OS and a molecular weight of 511.52 g/mol. Its IUPAC name is 2,3-difluoro-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 Properties

• Compound Name: 2,3-difluoro-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
• PubChem CID: 164823880
• Molecular Formula: C23H22F5N5OS
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.15
• IUPAC Name: 2,3-difluoro-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
• SMILES: CNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c(F)c1F
• InChI: InChI=1S/C23H22F5N5OS/c1-29-20(34)14-2-3-16(18(25)17(14)24)32-12-7-22(8-12)4-5-33(10-22)19-15-6-13(9-23(26,27)28)35-21(15)31-11-30-19/h2-3,6,11-12,32H,4-5,7-10H2,1H3,(H,29,34)
• InChIKey: PPLGWPKOLSAFJV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-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?

The IUPAC name of 2,3-difluoro-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 (CID 164823880) is 2,3-difluoro-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.

What is the SMILES notation for 2,3-difluoro-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?

The canonical SMILES for 2,3-difluoro-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 is CNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-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?

The InChIKey is PPLGWPKOLSAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F5N5OS/c1-29-20(34)14-2-3-16(18(25)17(14)24)32-12-7-22(8-12)4-5-33(10-22)19-15-6-13(9-23(26,27)28)35-21(15)31-11-30-19/h2-3,6,11-12,32H,4-5,7-10H2,1H3,(H,29,34).

What are the key properties of 2,3-difluoro-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?

2,3-difluoro-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 has a molecular weight of 511.52 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-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 is sourced from PubChem (CID 164823880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).