1-[2-[4-(3-cyclohexylpropanoyl)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

C39H49F3N8OS — CID 118886382

IUPAC1-[2-[4-(3-cyclohexylpropanoyl)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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C39H49F3N8OS/c1-27-29(25-48-13-11-30(12-14-48)46-37-34-22-32(23-39(40,41)42)52-38(34)45-26-44-37)8-9-35-33(27)21-31(24-43)50(35)20-17-47-15-18-49(19-16-47)36(51)10-7-28-5-3-2-4-6-28/h8-9,21-22,26,28,30H,2-7,10-20,23,25H2,1H3,(H,44,45,46)
InChIKeyZRWVLNKNKYXGLZ-UHFFFAOYSA-N
MW734.94 g/mol
LogP7.51
Rot. Bonds11

About 1-[2-[4-(3-cyclohexylpropanoyl)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-(3-cyclohexylpropanoyl)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 118886382) has the molecular formula C39H49F3N8OS and a molecular weight of 734.94 g/mol. Its IUPAC name is 1-[2-[4-(3-cyclohexylpropanoyl)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 Name1-[2-[4-(3-cyclohexylpropanoyl)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 CID118886382
Molecular FormulaC39H49F3N8OS
Molecular Weight734.94 g/mol
Exact Mass734.37
IUPAC Name1-[2-[4-(3-cyclohexylpropanoyl)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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C39H49F3N8OS/c1-27-29(25-48-13-11-30(12-14-48)46-37-34-22-32(23-39(40,41)42)52-38(34)45-26-44-37)8-9-35-33(27)21-31(24-43)50(35)20-17-47-15-18-49(19-16-47)36(51)10-7-28-5-3-2-4-6-28/h8-9,21-22,26,28,30H,2-7,10-20,23,25H2,1H3,(H,44,45,46)
InChIKeyZRWVLNKNKYXGLZ-UHFFFAOYSA-N
XLogP7.51
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.94
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-(3-cyclohexylpropanoyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyclohexylpropanoyl)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-(3-cyclohexylpropanoyl)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 118886382) is 1-[2-[4-(3-cyclohexylpropanoyl)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-(3-cyclohexylpropanoyl)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-(3-cyclohexylpropanoyl)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)CCC2CCCCC2)CC1.
What is the InChIKey of 1-[2-[4-(3-cyclohexylpropanoyl)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 ZRWVLNKNKYXGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F3N8OS/c1-27-29(25-48-13-11-30(12-14-48)46-37-34-22-32(23-39(40,41)42)52-38(34)45-26-44-37)8-9-35-33(27)21-31(24-43)50(35)20-17-47-15-18-49(19-16-47)36(51)10-7-28-5-3-2-4-6-28/h8-9,21-22,26,28,30H,2-7,10-20,23,25H2,1H3,(H,44,45,46).
What are the key properties of 1-[2-[4-(3-cyclohexylpropanoyl)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-(3-cyclohexylpropanoyl)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 734.94 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyclohexylpropanoyl)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 118886382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).