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

C32H34F6N8OS — CID 130375987

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

4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 130375987) has the molecular formula C32H34F6N8OS and a molecular weight of 692.73 g/mol. Its IUPAC name is 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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: 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 130375987
• Molecular Formula: C32H34F6N8OS
• Molecular Weight: 692.73 g/mol
• Exact Mass: 692.25
• IUPAC Name: 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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)F)CC1
• InChI: InChI=1S/C32H34F6N8OS/c1-20-21(18-44-6-4-22(5-7-44)42-28-26-15-24(16-31(33,34)35)48-29(26)41-19-40-28)2-3-27-25(20)14-23(17-39)46(27)13-10-43-8-11-45(12-9-43)30(47)32(36,37)38/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,40,41,42)
• InChIKey: WHYHGNIYAKPLLC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 130375987) is 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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)F)CC1.

What is the InChIKey of 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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 WHYHGNIYAKPLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N8OS/c1-20-21(18-44-6-4-22(5-7-44)42-28-26-15-24(16-31(33,34)35)48-29(26)41-19-40-28)2-3-27-25(20)14-23(17-39)46(27)13-10-43-8-11-45(12-9-43)30(47)32(36,37)38/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,40,41,42).

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

4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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 692.73 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethyl]-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 130375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).