1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C33H40F4N8O2S2 — CID 138497515

About 1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 138497515) has the molecular formula C33H40F4N8O2S2 and a molecular weight of 720.86 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-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-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 138497515
• Molecular Formula: C33H40F4N8O2S2
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.27
• IUPAC Name: 1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CF)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1
• InChI: InChI=1S/C33H40F4N8O2S2/c1-21(43-10-12-44(13-11-43)49(46,47)20-34)18-45-26(17-38)14-28-22(2)24(4-5-30(28)45)19-42-8-6-25(7-9-42)41-31-29-15-27(16-33(35,36)37)48-32(29)40-23(3)39-31/h4-5,14-15,21,25H,6-13,16,18-20H2,1-3H3,(H,39,40,41)/t21-/m0/s1
• InChIKey: HLFOQPVOTNYIQC-NRFANRHFSA-N
• XLogP: 5.58
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-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-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 138497515) is 1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-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-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-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-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4C[C@H](C)N4CCN(S(=O)(=O)CF)CC4)c3C)CC2)c2cc(CC(F)(F)F)sc2n1.

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

The InChIKey is HLFOQPVOTNYIQC-NRFANRHFSA-N. The full InChI is InChI=1S/C33H40F4N8O2S2/c1-21(43-10-12-44(13-11-43)49(46,47)20-34)18-45-26(17-38)14-28-22(2)24(4-5-30(28)45)19-42-8-6-25(7-9-42)41-31-29-15-27(16-33(35,36)37)48-32(29)40-23(3)39-31/h4-5,14-15,21,25H,6-13,16,18-20H2,1-3H3,(H,39,40,41)/t21-/m0/s1.

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

1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-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 720.86 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(fluoromethylsulfonyl)piperazin-1-yl]propyl]-4-methyl-5-[[4-[[2-methyl-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 138497515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).