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

C38H47F3N8OS — CID 118886397

IUPAC1-[2-[4-(3-cyclopentylpropanoyl)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)CCC2CCCC2)CC1
InChIInChI=1S/C38H47F3N8OS/c1-26-28(24-47-12-10-29(11-13-47)45-36-33-21-31(22-38(39,40)41)51-37(33)44-25-43-36)7-8-34-32(26)20-30(23-42)49(34)19-16-46-14-17-48(18-15-46)35(50)9-6-27-4-2-3-5-27/h7-8,20-21,25,27,29H,2-6,9-19,22,24H2,1H3,(H,43,44,45)
InChIKeyOKRWRZHPSNRHIC-UHFFFAOYSA-N
MW720.91 g/mol
LogP7.12
Rot. Bonds11

About 1-[2-[4-(3-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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 118886397) has the molecular formula C38H47F3N8OS and a molecular weight of 720.91 g/mol. Its IUPAC name is 1-[2-[4-(3-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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 CID118886397
Molecular FormulaC38H47F3N8OS
Molecular Weight720.91 g/mol
Exact Mass720.35
IUPAC Name1-[2-[4-(3-cyclopentylpropanoyl)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)CCC2CCCC2)CC1
InChIInChI=1S/C38H47F3N8OS/c1-26-28(24-47-12-10-29(11-13-47)45-36-33-21-31(22-38(39,40)41)51-37(33)44-25-43-36)7-8-34-32(26)20-30(23-42)49(34)19-16-46-14-17-48(18-15-46)35(50)9-6-27-4-2-3-5-27/h7-8,20-21,25,27,29H,2-6,9-19,22,24H2,1H3,(H,43,44,45)
InChIKeyOKRWRZHPSNRHIC-UHFFFAOYSA-N
XLogP7.12
TPSA93.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-(3-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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 118886397) is 1-[2-[4-(3-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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)CCC2CCCC2)CC1.
What is the InChIKey of 1-[2-[4-(3-cyclopentylpropanoyl)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 OKRWRZHPSNRHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N8OS/c1-26-28(24-47-12-10-29(11-13-47)45-36-33-21-31(22-38(39,40)41)51-37(33)44-25-43-36)7-8-34-32(26)20-30(23-42)49(34)19-16-46-14-17-48(18-15-46)35(50)9-6-27-4-2-3-5-27/h7-8,20-21,25,27,29H,2-6,9-19,22,24H2,1H3,(H,43,44,45).
What are the key properties of 1-[2-[4-(3-cyclopentylpropanoyl)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-cyclopentylpropanoyl)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 720.91 g/mol, XLogP of 7.12, 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-cyclopentylpropanoyl)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 118886397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).