About 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 67380536) has the molecular formula C30H27F2N7
and a molecular weight of 523.59 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile |
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| PubChem CID | 67380536 |
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| Molecular Formula | C30H27F2N7 |
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| Molecular Weight | 523.59 g/mol |
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| Exact Mass | 523.23 |
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| IUPAC Name | 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile |
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| SMILES | Cn1nnc(-c2cc(F)cc(CC(C)(F)CC3CN(C(c4ccc(C#N)cc4)c4cccc(C#N)c4)C3)c2)n1 |
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| InChI | InChI=1S/C30H27F2N7/c1-30(32,14-22-11-26(13-27(31)12-22)29-35-37-38(2)36-29)15-23-18-39(19-23)28(24-8-6-20(16-33)7-9-24)25-5-3-4-21(10-25)17-34/h3-13,23,28H,14-15,18-19H2,1-2H3 |
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| InChIKey | FIIXMHUUBKCDIV-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 94.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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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 | 523.59 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 67380536) is 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is Cn1nnc(-c2cc(F)cc(CC(C)(F)CC3CN(C(c4ccc(C#N)cc4)c4cccc(C#N)c4)C3)c2)n1.
What is the InChIKey of 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is FIIXMHUUBKCDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7/c1-30(32,14-22-11-26(13-27(31)12-22)29-35-37-38(2)36-29)15-23-18-39(19-23)28(24-8-6-20(16-33)7-9-24)25-5-3-4-21(10-25)17-34/h3-13,23,28H,14-15,18-19H2,1-2H3.
What are the key properties of 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 523.59 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)-[3-[2-fluoro-3-[3-fluoro-5-(2-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67380536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).