2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide

C38H49F3N8OS — CID 162608183

About 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide

2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide (PubChem CID 162608183) has the molecular formula C38H49F3N8OS and a molecular weight of 722.93 g/mol. Its IUPAC name is 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide
• PubChem CID: 162608183
• Molecular Formula: C38H49F3N8OS
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.37
• IUPAC Name: 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide
• SMILES: CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)C4CCCCC(CC(N)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C38H49F3N8OS/c1-23(26-7-5-4-6-25(8-9-26)16-34(43)50)21-49-29(20-42)17-31-24(2)27(10-11-33(31)49)22-48-14-12-28(13-15-48)45-35-32-18-30(19-38(39,40)41)51-36(32)47-37(44-3)46-35/h10-11,17-18,23,25-26,28H,4-9,12-16,19,21-22H2,1-3H3,(H2,43,50)(H2,44,45,46,47)/t23-,25?,26?/m0/s1
• InChIKey: RRRXQVBHVHHVKA-XPWZEYHZSA-N
• XLogP: 8.15
• TPSA: 124.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide?

The IUPAC name of 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide (CID 162608183) is 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide.

What is the SMILES notation for 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide?

The canonical SMILES for 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide is CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)C4CCCCC(CC(N)=O)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

What is the InChIKey of 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide?

The InChIKey is RRRXQVBHVHHVKA-XPWZEYHZSA-N. The full InChI is InChI=1S/C38H49F3N8OS/c1-23(26-7-5-4-6-25(8-9-26)16-34(43)50)21-49-29(20-42)17-31-24(2)27(10-11-33(31)49)22-48-14-12-28(13-15-48)45-35-32-18-30(19-38(39,40)41)51-36(32)47-37(44-3)46-35/h10-11,17-18,23,25-26,28H,4-9,12-16,19,21-22H2,1-3H3,(H2,43,50)(H2,44,45,46,47)/t23-,25?,26?/m0/s1.

What are the key properties of 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide?

2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide has a molecular weight of 722.93 g/mol, XLogP of 8.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R)-1-[2-cyano-4-methyl-5-[[4-[[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]propan-2-yl]cyclooctyl]acetamide is sourced from PubChem (CID 162608183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).