1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea

C23H18ClF2N7O3 — CID 70858904

About 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea

1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea (PubChem CID 70858904) has the molecular formula C23H18ClF2N7O3 and a molecular weight of 513.89 g/mol. Its IUPAC name is 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea.

Molecular Properties

• Compound Name: 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
• PubChem CID: 70858904
• Molecular Formula: C23H18ClF2N7O3
• Molecular Weight: 513.89 g/mol
• Exact Mass: 513.11
• IUPAC Name: 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
• SMILES: Cc1ncc(C(=O)NNC(=O)NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)cn1
• InChI: InChI=1S/C23H18ClF2N7O3/c1-11-27-9-15(10-28-11)22(34)31-32-23(35)29-8-14-4-3-13(5-18(14)25)17-6-16(24)7-19(26)20(17)21-30-12(2)36-33-21/h3-7,9-10H,8H2,1-2H3,(H,31,34)(H2,29,32,35)
• InChIKey: WDYKLSTUGYPVFX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 134.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

The IUPAC name of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea (CID 70858904) is 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea.

What is the SMILES notation for 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

The canonical SMILES for 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea is Cc1ncc(C(=O)NNC(=O)NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)cn1.

What is the InChIKey of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

The InChIKey is WDYKLSTUGYPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N7O3/c1-11-27-9-15(10-28-11)22(34)31-32-23(35)29-8-14-4-3-13(5-18(14)25)17-6-16(24)7-19(26)20(17)21-30-12(2)36-33-21/h3-7,9-10H,8H2,1-2H3,(H,31,34)(H2,29,32,35).

What are the key properties of 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea?

1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea has a molecular weight of 513.89 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea is sourced from PubChem (CID 70858904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).