4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C29H32F3N7OS — CID 163715595

IUPAC4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4c3CC(CC(F)(F)F)S4)CC2)ccc2c1cc(C#N)n2CC1CNC(=O)C1
InChIInChI=1S/C29H32F3N7OS/c1-17-19(2-3-25-23(17)9-21(12-33)39(25)14-18-8-26(40)34-13-18)15-38-6-4-20(5-7-38)37-27-24-10-22(11-29(30,31)32)41-28(24)36-16-35-27/h2-3,9,16,18,20,22H,4-8,10-11,13-15H2,1H3,(H,34,40)(H,35,36,37)
InChIKeyKNBFNXFAXSAPHL-UHFFFAOYSA-N
MW583.68 g/mol
LogP4.79
Rot. Bonds7

About 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 163715595) has the molecular formula C29H32F3N7OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID163715595
Molecular FormulaC29H32F3N7OS
Molecular Weight583.68 g/mol
Exact Mass583.23
IUPAC Name4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESCc1c(CN2CCC(Nc3ncnc4c3CC(CC(F)(F)F)S4)CC2)ccc2c1cc(C#N)n2CC1CNC(=O)C1
InChIInChI=1S/C29H32F3N7OS/c1-17-19(2-3-25-23(17)9-21(12-33)39(25)14-18-8-26(40)34-13-18)15-38-6-4-20(5-7-38)37-27-24-10-22(11-29(30,31)32)41-28(24)36-16-35-27/h2-3,9,16,18,20,22H,4-8,10-11,13-15H2,1H3,(H,34,40)(H,35,36,37)
InChIKeyKNBFNXFAXSAPHL-UHFFFAOYSA-N
XLogP4.79
TPSA98.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]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

Related Compounds

1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 145039377
4-methyl-1-[2-(1-propanoylpiperidin-4-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 145039396
5-[[4-[[6-(fluoromethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]ethyl]indole-2-carbonitrile
CID 170062352
1-[2-(1,1-dioxo-1,4-thiazinan-4-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 118888674
1-[2-(3,5-dimethylpiperazin-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 130440637
1-[2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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;phosphorosomethane
CID 142437559
4-methyl-1-[2-(1-prop-2-enoylpiperidin-4-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 130375993
1-[2-(4-amino-3-cyanophenyl)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 130380877
1-[2-[4-[(E)-but-2-enoyl]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 130375978
4-methyl-1-[(2-methylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
CID 130440594
1-[2-(2,7-diazaspiro[3.5]nonan-7-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 130380817
1-[2-(4-aminophenyl)-2-hydroxypropyl]-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 118950539

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 163715595) is 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is Cc1c(CN2CCC(Nc3ncnc4c3CC(CC(F)(F)F)S4)CC2)ccc2c1cc(C#N)n2CC1CNC(=O)C1.
What is the InChIKey of 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is KNBFNXFAXSAPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7OS/c1-17-19(2-3-25-23(17)9-21(12-33)39(25)14-18-8-26(40)34-13-18)15-38-6-4-20(5-7-38)37-27-24-10-22(11-29(30,31)32)41-28(24)36-16-35-27/h2-3,9,16,18,20,22H,4-8,10-11,13-15H2,1H3,(H,34,40)(H,35,36,37).
What are the key properties of 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 583.68 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(5-oxopyrrolidin-3-yl)methyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 163715595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).