4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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

C34H38F6N8OS — CID 118886381

IUPAC4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C34H38F6N8OS/c1-22-23(20-46-8-5-24(6-9-46)44-31-28-17-26(18-34(38,39)40)50-32(28)43-21-42-31)2-3-29-27(22)16-25(19-41)48(29)15-12-45-10-13-47(14-11-45)30(49)4-7-33(35,36)37/h2-3,16-17,21,24H,4-15,18,20H2,1H3,(H,42,43,44)
InChIKeyGBXMPHLXTHPRGO-UHFFFAOYSA-N
MW720.79 g/mol
LogP6.49
Rot. Bonds10

About 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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 118886381) has the molecular formula C34H38F6N8OS and a molecular weight of 720.79 g/mol. Its IUPAC name is 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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 Name4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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 CID118886381
Molecular FormulaC34H38F6N8OS
Molecular Weight720.79 g/mol
Exact Mass720.28
IUPAC Name4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C34H38F6N8OS/c1-22-23(20-46-8-5-24(6-9-46)44-31-28-17-26(18-34(38,39)40)50-32(28)43-21-42-31)2-3-29-27(22)16-25(19-41)48(29)15-12-45-10-13-47(14-11-45)30(49)4-7-33(35,36)37/h2-3,16-17,21,24H,4-15,18,20H2,1H3,(H,42,43,44)
InChIKeyGBXMPHLXTHPRGO-UHFFFAOYSA-N
XLogP6.49
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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 118886381) is 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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)CCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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 GBXMPHLXTHPRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N8OS/c1-22-23(20-46-8-5-24(6-9-46)44-31-28-17-26(18-34(38,39)40)50-32(28)43-21-42-31)2-3-29-27(22)16-25(19-41)48(29)15-12-45-10-13-47(14-11-45)30(49)4-7-33(35,36)37/h2-3,16-17,21,24H,4-15,18,20H2,1H3,(H,42,43,44).
What are the key properties of 4-methyl-1-[2-[4-(4,4,4-trifluorobutanoyl)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-(4,4,4-trifluorobutanoyl)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 720.79 g/mol, XLogP of 6.49, 10 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-(4,4,4-trifluorobutanoyl)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 118886381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).