About 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile
3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile (PubChem CID 134499171) has the molecular formula C29H34ClN7O
and a molecular weight of 532.09 g/mol. Its IUPAC name is 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile |
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| PubChem CID | 134499171 |
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| Molecular Formula | C29H34ClN7O |
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| Molecular Weight | 532.09 g/mol |
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| Exact Mass | 531.25 |
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| IUPAC Name | 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile |
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| SMILES | Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)C[C@@H]2C)n1C |
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| InChI | InChI=1S/C29H34ClN7O/c1-21-19-36(25-7-4-6-23(16-25)18-31)14-15-37(21)29(38)27-17-24(22(2)33(27)3)20-34-10-12-35(13-11-34)28-26(30)8-5-9-32-28/h4-9,16-17,21H,10-15,19-20H2,1-3H3/t21-/m0/s1 |
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| InChIKey | GDLVTYJAFTWXRL-NRFANRHFSA-N |
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| XLogP | 3.93 |
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| TPSA | 71.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 532.09 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?
The IUPAC name of 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile (CID 134499171) is 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile is Cc1c(CN2CCN(c3ncccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)C[C@@H]2C)n1C.
What is the InChIKey of 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?
The InChIKey is GDLVTYJAFTWXRL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34ClN7O/c1-21-19-36(25-7-4-6-23(16-25)18-31)14-15-37(21)29(38)27-17-24(22(2)33(27)3)20-34-10-12-35(13-11-34)28-26(30)8-5-9-32-28/h4-9,16-17,21H,10-15,19-20H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile?
3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile has a molecular weight of 532.09 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-[4-[[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile is sourced from PubChem (CID 134499171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).