deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid

C47H45F5N8O9 — CID 165054543

About deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid

deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid (PubChem CID 165054543) has the molecular formula C47H45F5N8O9 and a molecular weight of 961.92 g/mol. Its IUPAC name is deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
• PubChem CID: 165054543
• Molecular Formula: C47H45F5N8O9
• Molecular Weight: 961.92 g/mol
• Exact Mass: 961.33
• IUPAC Name: deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
• SMILES: COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(F)C5)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.FC1CNC1.[2H]CF
• InChI: InChI=1S/C23H20F2N4O4.C20H16FN3O5.C3H6FN.CH3F/c1-31-6-7-32-20-10-19-16(8-17(20)25)22(27-26-19)21-9-18(28-33-21)13-2-4-14(5-3-13)23(30)29-11-15(24)12-29;1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;4-3-1-5-2-3;1-2/h2-5,8-10,15H,6-7,11-12H2,1H3,(H,26,27);2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);3,5H,1-2H2;1H3/i;;;1D
• InChIKey: QEUSAJOZISNACE-PBJKEDEQSA-N
• XLogP: 8.10
• TPSA: 215.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.92
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?

The IUPAC name of deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid (CID 165054543) is deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid.

What is the SMILES notation for deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?

The canonical SMILES for deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(F)C5)cc4)no3)c2cc1F.COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)O)cc4)no3)c2cc1F.FC1CNC1.[2H]CF.

What is the InChIKey of deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?

The InChIKey is QEUSAJOZISNACE-PBJKEDEQSA-N. The full InChI is InChI=1S/C23H20F2N4O4.C20H16FN3O5.C3H6FN.CH3F/c1-31-6-7-32-20-10-19-16(8-17(20)25)22(27-26-19)21-9-18(28-33-21)13-2-4-14(5-3-13)23(30)29-11-15(24)12-29;1-27-6-7-28-17-10-16-13(8-14(17)21)19(23-22-16)18-9-15(24-29-18)11-2-4-12(5-3-11)20(25)26;4-3-1-5-2-3;1-2/h2-5,8-10,15H,6-7,11-12H2,1H3,(H,26,27);2-5,8-10H,6-7H2,1H3,(H,22,23)(H,25,26);3,5H,1-2H2;1H3/i;;;1D.

What are the key properties of deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid?

deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 961.92 g/mol, XLogP of 8.10, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(fluoro)methane;3-fluoroazetidine;(3-fluoroazetidin-1-yl)-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone;4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 165054543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).