Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride
C46H46Cl2F2K2N8O7 — CID 159437913
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride
SMILESC.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(C#N)c1.COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(C#N)c1.Cl.O=CO[O-].OC1CNC1.[H-].[K+].[K+]
InChIInChI=1S/C22H19FN4O2.C19H13ClFN3O.C3H7NO.CH2O3.CH4.ClH.2K.H/c1-29-19-6-5-17(21(23)20(19)16-4-2-3-14(7-16)9-24)8-15-10-25-22(26-11-15)27-12-18(28)13-27;1-25-16-6-5-15(8-13-10-23-19(20)24-11-13)18(21)17(16)14-4-2-3-12(7-14)9-22;5-3-1-4-2-3;2-1-4-3;;;;;/h2-7,10-11,18,28H,8,12-13H2,1H3;2-7,10-11H,8H2,1H3;3-5H,1-2H2;1,3H;1H4;1H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyAGXZUCGWMPYYFW-UHFFFAOYSA-M
MW1010.02 g/mol
LogP-0.09
Rot. Bonds10
About Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride
Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride (PubChem CID 159437913) has the molecular formula C46H46Cl2F2K2N8O7 and a molecular weight of 1010.02 g/mol. Its IUPAC name is dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride.
Molecular Properties
| Compound Name | Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride |
|---|---|
| PubChem CID | 159437913 |
| Molecular Formula | C46H46Cl2F2K2N8O7 |
| Molecular Weight | 1010.02 g/mol |
| Exact Mass | 1008.21 |
| IUPAC Name | dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride |
| SMILES | C.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(C#N)c1.COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(C#N)c1.Cl.O=CO[O-].OC1CNC1.[H-].[K+].[K+] |
| InChI | InChI=1S/C22H19FN4O2.C19H13ClFN3O.C3H7NO.CH2O3.CH4.ClH.2K.H/c1-29-19-6-5-17(21(23)20(19)16-4-2-3-14(7-16)9-24)8-15-10-25-22(26-11-15)27-12-18(28)13-27;1-25-16-6-5-15(8-13-10-23-19(20)24-11-13)18(21)17(16)14-4-2-3-12(7-14)9-22;5-3-1-4-2-3;2-1-4-3;;;;;/h2-7,10-11,18,28H,8,12-13H2,1H3;2-7,10-11H,8H2,1H3;3-5H,1-2H2;1,3H;1H4;1H;;;/q;;;;;;2*+1;-1/p-1 |
| InChIKey | AGXZUCGWMPYYFW-UHFFFAOYSA-M |
| XLogP | -0.09 |
| TPSA | 222.69 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 67 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1010.02 |
| LogP ≤ 5 | -0.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride?
The IUPAC name of Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride (CID 159437913) is dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride.
What is the SMILES notation for Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride?
The canonical SMILES for Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride is C.COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(C#N)c1.COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(C#N)c1.Cl.O=CO[O-].OC1CNC1.[H-].[K+].[K+].
What is the InChIKey of Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride?
The InChIKey is AGXZUCGWMPYYFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19FN4O2.C19H13ClFN3O.C3H7NO.CH2O3.CH4.ClH.2K.H/c1-29-19-6-5-17(21(23)20(19)16-4-2-3-14(7-16)9-24)8-15-10-25-22(26-11-15)27-12-18(28)13-27;1-25-16-6-5-15(8-13-10-23-19(20)24-11-13)18(21)17(16)14-4-2-3-12(7-14)9-22;5-3-1-4-2-3;2-1-4-3;;;;;/h2-7,10-11,18,28H,8,12-13H2,1H3;2-7,10-11H,8H2,1H3;3-5H,1-2H2;1,3H;1H4;1H;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride?
Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride has a molecular weight of 1010.02 g/mol, XLogP of -0.09, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Dipotassium;azetidin-3-ol;3-[3-[(2-chloropyrimidin-5-yl)methyl]-2-fluoro-6-methoxyphenyl]benzonitrile;3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile;hydride;methane;oxido formate;hydrochloride is sourced from PubChem (CID 159437913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159437913 — identifiers, structure, computed properties (public domain)
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