2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile

C32H34N6O — CID 134513705

IUPAC2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CC[C@H](Nc3ccccc3C#N)C2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C32H34N6O/c1-23-17-24(2)29(32(39)38-12-11-28(22-38)35-30-9-5-3-7-25(30)19-33)18-27(23)21-36-13-15-37(16-14-36)31-10-6-4-8-26(31)20-34/h3-10,17-18,28,35H,11-16,21-22H2,1-2H3/t28-/m0/s1
InChIKeyZKZFOYUNRWVBHZ-NDEPHWFRSA-N
MW518.67 g/mol
LogP4.70
Rot. Bonds6

About 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile

2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 134513705) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
PubChem CID134513705
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CC[C@H](Nc3ccccc3C#N)C2)cc1CN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C32H34N6O/c1-23-17-24(2)29(32(39)38-12-11-28(22-38)35-30-9-5-3-7-25(30)19-33)18-27(23)21-36-13-15-37(16-14-36)31-10-6-4-8-26(31)20-34/h3-10,17-18,28,35H,11-16,21-22H2,1-2H3/t28-/m0/s1
InChIKeyZKZFOYUNRWVBHZ-NDEPHWFRSA-N
XLogP4.70
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 134499885
5-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 134498871
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
tert-butyl N-[3-[2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]phenyl]propyl]-N-hydroxycarbamate
CID 134513863
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile (CID 134513705) is 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile is Cc1cc(C)c(C(=O)N2CC[C@H](Nc3ccccc3C#N)C2)cc1CN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is ZKZFOYUNRWVBHZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N6O/c1-23-17-24(2)29(32(39)38-12-11-28(22-38)35-30-9-5-3-7-25(30)19-33)18-27(23)21-36-13-15-37(16-14-36)31-10-6-4-8-26(31)20-34/h3-10,17-18,28,35H,11-16,21-22H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile?
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 518.67 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 134513705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).