About 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile
3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile (PubChem CID 146235040) has the molecular formula C31H27ClFN5O
and a molecular weight of 540.04 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile.
Molecular Properties
| Compound Name | 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile |
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| PubChem CID | 146235040 |
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| Molecular Formula | C31H27ClFN5O |
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| Molecular Weight | 540.04 g/mol |
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| Exact Mass | 539.19 |
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| IUPAC Name | 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile |
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| SMILES | C=CC(=O)N1CCN(c2nc(C#N)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1 |
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| InChI | InChI=1S/C31H27ClFN5O/c1-4-27(39)37-13-15-38(16-14-37)31-23-17-24(32)29(22-11-7-8-12-25(22)33)36-30(23)28(26(18-34)35-31)21-10-6-5-9-20(21)19(2)3/h4-12,17,19H,1,13-16H2,2-3H3 |
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| InChIKey | VXJXIWIQCWZTNX-UHFFFAOYSA-N |
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| XLogP | 6.59 |
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| TPSA | 73.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.04 |
| LogP ≤ 5 | 6.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?
The IUPAC name of 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile (CID 146235040) is 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile.
What is the SMILES notation for 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?
The canonical SMILES for 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile is C=CC(=O)N1CCN(c2nc(C#N)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?
The InChIKey is VXJXIWIQCWZTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O/c1-4-27(39)37-13-15-38(16-14-37)31-23-17-24(32)29(22-11-7-8-12-25(22)33)36-30(23)28(26(18-34)35-31)21-10-6-5-9-20(21)19(2)3/h4-12,17,19H,1,13-16H2,2-3H3.
What are the key properties of 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile?
3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile has a molecular weight of 540.04 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-5-(4-prop-2-enoylpiperazin-1-yl)-1,6-naphthyridine-7-carbonitrile is sourced from PubChem (CID 146235040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).