About 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile
2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile (PubChem CID 66550074) has the molecular formula C29H39ClN6O
and a molecular weight of 523.13 g/mol. Its IUPAC name is 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile.
Molecular Properties
| Compound Name | 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile |
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| PubChem CID | 66550074 |
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| Molecular Formula | C29H39ClN6O |
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| Molecular Weight | 523.13 g/mol |
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| Exact Mass | 522.29 |
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| IUPAC Name | 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile |
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| SMILES | CN1CCN(C(=O)C2CC3(CCN(C4=NN(c5ccc(C#N)c(Cl)c5)[C@@H](C5CCCC5)C4)CC3)C2)CC1 |
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| InChI | InChI=1S/C29H39ClN6O/c1-33-12-14-35(15-13-33)28(37)23-18-29(19-23)8-10-34(11-9-29)27-17-26(21-4-2-3-5-21)36(32-27)24-7-6-22(20-31)25(30)16-24/h6-7,16,21,23,26H,2-5,8-15,17-19H2,1H3/t26-/m1/s1 |
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| InChIKey | VIHBJNPMFBAVEA-AREMUKBSSA-N |
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| XLogP | 4.56 |
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| TPSA | 66.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.13 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile (CID 66550074) is 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile is CN1CCN(C(=O)C2CC3(CCN(C4=NN(c5ccc(C#N)c(Cl)c5)[C@@H](C5CCCC5)C4)CC3)C2)CC1.
What is the InChIKey of 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
The InChIKey is VIHBJNPMFBAVEA-AREMUKBSSA-N. The full InChI is InChI=1S/C29H39ClN6O/c1-33-12-14-35(15-13-33)28(37)23-18-29(19-23)8-10-34(11-9-29)27-17-26(21-4-2-3-5-21)36(32-27)24-7-6-22(20-31)25(30)16-24/h6-7,16,21,23,26H,2-5,8-15,17-19H2,1H3/t26-/m1/s1.
What are the key properties of 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile?
2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile has a molecular weight of 523.13 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3R)-3-cyclopentyl-5-[2-(4-methylpiperazine-1-carbonyl)-7-azaspiro[3.5]nonan-7-yl]-3,4-dihydropyrazol-2-yl]benzonitrile is sourced from PubChem (CID 66550074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).