1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane

C33H42F4N8O2S3 — CID 158299610

About 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane

1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane (PubChem CID 158299610) has the molecular formula C33H42F4N8O2S3 and a molecular weight of 754.95 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane
• PubChem CID: 158299610
• Molecular Formula: C33H42F4N8O2S3
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.25
• IUPAC Name: 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(=O)(=O)CCF)CC1.S
• InChI: InChI=1S/C33H40F4N8O2S2.H2S/c1-22(43-10-12-44(13-11-43)49(46,47)14-7-34)19-45-26(18-38)15-28-23(2)24(3-4-30(28)45)20-42-8-5-25(6-9-42)41-31-29-16-27(17-33(35,36)37)48-32(29)40-21-39-31;/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,39,40,41);1H2/t22-;/m0./s1
• InChIKey: GMILHIWICDXULB-FTBISJDPSA-N
• XLogP: 5.43
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane?

The IUPAC name of 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane (CID 158299610) is 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane.

What is the SMILES notation for 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane?

The canonical SMILES for 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(S(=O)(=O)CCF)CC1.S.

What is the InChIKey of 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane?

The InChIKey is GMILHIWICDXULB-FTBISJDPSA-N. The full InChI is InChI=1S/C33H40F4N8O2S2.H2S/c1-22(43-10-12-44(13-11-43)49(46,47)14-7-34)19-45-26(18-38)15-28-23(2)24(3-4-30(28)45)20-42-8-5-25(6-9-42)41-31-29-16-27(17-33(35,36)37)48-32(29)40-21-39-31;/h3-4,15-16,21-22,25H,5-14,17,19-20H2,1-2H3,(H,39,40,41);1H2/t22-;/m0./s1.

What are the key properties of 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane?

1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane has a molecular weight of 754.95 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(2-fluoroethylsulfonyl)piperazin-1-yl]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;sulfane is sourced from PubChem (CID 158299610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).