1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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

C33H39F3N8O2S2 — CID 130375994

About 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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 130375994) has the molecular formula C33H39F3N8O2S2 and a molecular weight of 700.86 g/mol. Its IUPAC name is 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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: 130375994
• Molecular Formula: C33H39F3N8O2S2
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.26
• IUPAC Name: 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C[C@H]1C
• InChI: InChI=1S/C33H39F3N8O2S2/c1-4-48(45,46)44-14-12-42(19-22(44)2)11-13-43-26(18-37)15-28-23(3)24(5-6-30(28)43)20-41-9-7-25(8-10-41)40-31-29-16-27(17-33(34,35)36)47-32(29)39-21-38-31/h4-6,15-16,21-22,25H,1,7-14,17,19-20H2,2-3H3,(H,38,39,40)/t22-/m1/s1
• InChIKey: UDLQKZYGCQTKGM-JOCHJYFZSA-N
• XLogP: 5.49
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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 130375994) is 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)C[C@H]1C.

What is the InChIKey of 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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 UDLQKZYGCQTKGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H39F3N8O2S2/c1-4-48(45,46)44-14-12-42(19-22(44)2)11-13-43-26(18-37)15-28-23(3)24(5-6-30(28)43)20-41-9-7-25(8-10-41)40-31-29-16-27(17-33(34,35)36)47-32(29)39-21-38-31/h4-6,15-16,21-22,25H,1,7-14,17,19-20H2,2-3H3,(H,38,39,40)/t22-/m1/s1.

What are the key properties of 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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 700.86 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-4-ethenylsulfonyl-3-methylpiperazin-1-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 130375994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).