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

C31H34F6N8O2S2 — CID 130375985

IUPAC4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C31H34F6N8O2S2/c1-20-21(18-43-6-4-22(5-7-43)41-28-26-15-24(16-30(32,33)34)48-29(26)40-19-39-28)2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)49(46,47)31(35,36)37/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,39,40,41)
InChIKeyIZBZVYNURRQABH-UHFFFAOYSA-N
MW728.79 g/mol
LogP5.47
Rot. Bonds9

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

4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile (PubChem CID 130375985) has the molecular formula C31H34F6N8O2S2 and a molecular weight of 728.79 g/mol. Its IUPAC name is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
PubChem CID130375985
Molecular FormulaC31H34F6N8O2S2
Molecular Weight728.79 g/mol
Exact Mass728.22
IUPAC Name4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C31H34F6N8O2S2/c1-20-21(18-43-6-4-22(5-7-43)41-28-26-15-24(16-30(32,33)34)48-29(26)40-19-39-28)2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)49(46,47)31(35,36)37/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,39,40,41)
InChIKeyIZBZVYNURRQABH-UHFFFAOYSA-N
XLogP5.47
TPSA110.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile (CID 130375985) is 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile?
The InChIKey is IZBZVYNURRQABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F6N8O2S2/c1-20-21(18-43-6-4-22(5-7-43)41-28-26-15-24(16-30(32,33)34)48-29(26)40-19-39-28)2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)49(46,47)31(35,36)37/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,39,40,41).
What are the key properties of 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile?
4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile has a molecular weight of 728.79 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]ethyl]indole-2-carbonitrile is sourced from PubChem (CID 130375985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).