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;oxido formate;hydrochloride

C45H42Cl2F2K2N8O7 — CID 161365674

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;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;oxido formate;hydrochloride (PubChem CID 161365674) has the molecular formula C45H42Cl2F2K2N8O7 and a molecular weight of 993.98 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;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;oxido formate;hydrochloride
• PubChem CID: 161365674
• Molecular Formula: C45H42Cl2F2K2N8O7
• Molecular Weight: 993.98 g/mol
• Exact Mass: 992.18
• 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;oxido formate;hydrochloride
• SMILES: 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.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;1H;;;/q;;;;;2*+1;-1/p-1
• InChIKey: HUNBVKIEYYBRED-UHFFFAOYSA-M
• XLogP: -0.73
• TPSA: 222.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.98
LogP ≤ 5	-0.73
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;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;oxido formate;hydrochloride (CID 161365674) 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;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;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;oxido formate;hydrochloride is 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;oxido formate;hydrochloride?

The InChIKey is HUNBVKIEYYBRED-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19FN4O2.C19H13ClFN3O.C3H7NO.CH2O3.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;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;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;oxido formate;hydrochloride has a molecular weight of 993.98 g/mol, XLogP of -0.73, 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;oxido formate;hydrochloride is sourced from PubChem (CID 161365674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).