1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C37H37F3N6O2S — CID 159402804

About 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 159402804) has the molecular formula C37H37F3N6O2S and a molecular weight of 686.80 g/mol. Its IUPAC name is 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 159402804
• Molecular Formula: C37H37F3N6O2S
• Molecular Weight: 686.80 g/mol
• Exact Mass: 686.27
• IUPAC Name: 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=CC(=O)Cc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1
• InChI: InChI=1S/C37H37F3N6O2S/c1-4-29(47)15-24-5-8-26(9-6-24)36(3,48)21-46-28(19-41)16-31-23(2)25(7-10-33(31)46)20-45-13-11-27(12-14-45)44-34-32-17-30(18-37(38,39)40)49-35(32)43-22-42-34/h4-10,16-17,22,27,48H,1,11-15,18,20-21H2,2-3H3,(H,42,43,44)
• InChIKey: KDKSPFNHVPZCPG-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 107.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 159402804) is 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CC(=O)Cc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.

What is the InChIKey of 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is KDKSPFNHVPZCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O2S/c1-4-29(47)15-24-5-8-26(9-6-24)36(3,48)21-46-28(19-41)16-31-23(2)25(7-10-33(31)46)20-45-13-11-27(12-14-45)44-34-32-17-30(18-37(38,39)40)49-35(32)43-22-42-34/h4-10,16-17,22,27,48H,1,11-15,18,20-21H2,2-3H3,(H,42,43,44).

What are the key properties of 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 686.80 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-[4-(2-oxobut-3-enyl)phenyl]propyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 159402804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).