1-[2-[4-(2,2-difluoroacetyl)piperazin-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

C32H35F5N8OS — CID 130375988

About 1-[2-[4-(2,2-difluoroacetyl)piperazin-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-[4-(2,2-difluoroacetyl)piperazin-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 130375988) has the molecular formula C32H35F5N8OS and a molecular weight of 674.74 g/mol. Its IUPAC name is 1-[2-[4-(2,2-difluoroacetyl)piperazin-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-[4-(2,2-difluoroacetyl)piperazin-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: 130375988
• Molecular Formula: C32H35F5N8OS
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.26
• IUPAC Name: 1-[2-[4-(2,2-difluoroacetyl)piperazin-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: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)C(F)F)CC1
• InChI: InChI=1S/C32H35F5N8OS/c1-20-21(2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)31(46)28(33)34)18-43-6-4-22(5-7-43)41-29-26-15-24(16-32(35,36)37)47-30(26)40-19-39-29/h2-3,14-15,19,22,28H,4-13,16,18H2,1H3,(H,39,40,41)
• InChIKey: YZEOJOCEOBAYSM-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,2-difluoroacetyl)piperazin-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-[4-(2,2-difluoroacetyl)piperazin-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 130375988) is 1-[2-[4-(2,2-difluoroacetyl)piperazin-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-[4-(2,2-difluoroacetyl)piperazin-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-[4-(2,2-difluoroacetyl)piperazin-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 Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)C(F)F)CC1.

What is the InChIKey of 1-[2-[4-(2,2-difluoroacetyl)piperazin-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 YZEOJOCEOBAYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F5N8OS/c1-20-21(2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)31(46)28(33)34)18-43-6-4-22(5-7-43)41-29-26-15-24(16-32(35,36)37)47-30(26)40-19-39-29/h2-3,14-15,19,22,28H,4-13,16,18H2,1H3,(H,39,40,41).

What are the key properties of 1-[2-[4-(2,2-difluoroacetyl)piperazin-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-[4-(2,2-difluoroacetyl)piperazin-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 674.74 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,2-difluoroacetyl)piperazin-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 130375988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).