N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide

C34H38F3N7O3S — CID 138498881

About N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide

N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide (PubChem CID 138498881) has the molecular formula C34H38F3N7O3S and a molecular weight of 681.78 g/mol. Its IUPAC name is N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide
• PubChem CID: 138498881
• Molecular Formula: C34H38F3N7O3S
• Molecular Weight: 681.78 g/mol
• Exact Mass: 681.27
• IUPAC Name: N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C(O)CO)(C1)[C@H]2C
• InChI: InChI=1S/C34H38F3N7O3S/c1-19-21(13-43-7-5-22(6-8-43)41-29-26-10-24(11-34(35,36)37)48-31(26)40-18-39-29)3-4-27-25(19)9-23(12-38)44(27)17-32-15-33(16-32,20(32)2)42-30(47)28(46)14-45/h3-4,9-10,18,20,22,28,45-46H,5-8,11,13-17H2,1-2H3,(H,42,47)(H,39,40,41)/t20-,28?,32?,33?/m0/s1
• InChIKey: IVNIHOVDYXPUJL-QDRTUFIHSA-N
• XLogP: 4.65
• TPSA: 139.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.78
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide?

The IUPAC name of N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide (CID 138498881) is N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide.

What is the SMILES notation for N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide?

The canonical SMILES for N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC12CC(NC(=O)C(O)CO)(C1)[C@H]2C.

What is the InChIKey of N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide?

The InChIKey is IVNIHOVDYXPUJL-QDRTUFIHSA-N. The full InChI is InChI=1S/C34H38F3N7O3S/c1-19-21(13-43-7-5-22(6-8-43)41-29-26-10-24(11-34(35,36)37)48-31(26)40-18-39-29)3-4-27-25(19)9-23(12-38)44(27)17-32-15-33(16-32,20(32)2)42-30(47)28(46)14-45/h3-4,9-10,18,20,22,28,45-46H,5-8,11,13-17H2,1-2H3,(H,42,47)(H,39,40,41)/t20-,28?,32?,33?/m0/s1.

What are the key properties of N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide?

N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide has a molecular weight of 681.78 g/mol, XLogP of 4.65, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]methyl]-2-methyl-1-bicyclo[1.1.1]pentanyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 138498881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).