1-[3-fluoro-2-(4-methylsulfonylpiperazin-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

C32H38F4N8O2S2 — CID 130440334

About 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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

1-[3-fluoro-2-(4-methylsulfonylpiperazin-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 (PubChem CID 130440334) has the molecular formula C32H38F4N8O2S2 and a molecular weight of 706.84 g/mol. Its IUPAC name is 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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.

Molecular Properties

• Compound Name: 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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
• PubChem CID: 130440334
• Molecular Formula: C32H38F4N8O2S2
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.25
• IUPAC Name: 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(CF)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C32H38F4N8O2S2/c1-21-22(18-41-7-5-23(6-8-41)40-30-28-14-26(15-32(34,35)36)47-31(28)39-20-38-30)3-4-29-27(21)13-24(17-37)44(29)19-25(16-33)42-9-11-43(12-10-42)48(2,45)46/h3-4,13-14,20,23,25H,5-12,15-16,18-19H2,1-2H3,(H,38,39,40)
• InChIKey: CVCKJSRHQREVLL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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?

The IUPAC name of 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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 (CID 130440334) is 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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.

What is the SMILES notation for 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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?

The canonical SMILES for 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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 is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(CF)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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?

The InChIKey is CVCKJSRHQREVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N8O2S2/c1-21-22(18-41-7-5-23(6-8-41)40-30-28-14-26(15-32(34,35)36)47-31(28)39-20-38-30)3-4-29-27(21)13-24(17-37)44(29)19-25(16-33)42-9-11-43(12-10-42)48(2,45)46/h3-4,13-14,20,23,25H,5-12,15-16,18-19H2,1-2H3,(H,38,39,40).

What are the key properties of 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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?

1-[3-fluoro-2-(4-methylsulfonylpiperazin-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 has a molecular weight of 706.84 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-2-(4-methylsulfonylpiperazin-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 is sourced from PubChem (CID 130440334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).