1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C33H38F3N7O2S2 — CID 130375982

About 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 130375982) has the molecular formula C33H38F3N7O2S2 and a molecular weight of 685.84 g/mol. Its IUPAC name is 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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: 130375982
• Molecular Formula: C33H38F3N7O2S2
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.25
• IUPAC Name: 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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=CS(=O)(=O)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1
• InChI: InChI=1S/C33H38F3N7O2S2/c1-3-47(44,45)42-13-6-23(7-14-42)8-15-43-26(19-37)16-28-22(2)24(4-5-30(28)43)20-41-11-9-25(10-12-41)40-31-29-17-27(18-33(34,35)36)46-32(29)39-21-38-31/h3-5,16-17,21,23,25H,1,6-15,18,20H2,2H3,(H,38,39,40)
• InChIKey: NALFAJLZFZIXEI-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 107.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 130375982) is 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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=CS(=O)(=O)N1CCC(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 NALFAJLZFZIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O2S2/c1-3-47(44,45)42-13-6-23(7-14-42)8-15-43-26(19-37)16-28-22(2)24(4-5-30(28)43)20-41-11-9-25(10-12-41)40-31-29-17-27(18-33(34,35)36)46-32(29)39-21-38-31/h3-5,16-17,21,23,25H,1,6-15,18,20H2,2H3,(H,38,39,40).

What are the key properties of 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 685.84 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethenylsulfonylpiperidin-4-yl)ethyl]-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 130375982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).