1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea

C20H14ClF2N7O4 — CID 70858826

About 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea

1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea (PubChem CID 70858826) has the molecular formula C20H14ClF2N7O4 and a molecular weight of 489.83 g/mol. Its IUPAC name is 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea.

Molecular Properties

• Compound Name: 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea
• PubChem CID: 70858826
• Molecular Formula: C20H14ClF2N7O4
• Molecular Weight: 489.83 g/mol
• Exact Mass: 489.08
• IUPAC Name: 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea
• SMILES: Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)NNC(=O)c3ccno3)c(F)c2)no1
• InChI: InChI=1S/C20H14ClF2N7O4/c1-9-27-18(30-33-9)17-12(5-11(21)6-14(17)23)10-4-13(22)15(24-7-10)8-25-20(32)29-28-19(31)16-2-3-26-34-16/h2-7H,8H2,1H3,(H,28,31)(H2,25,29,32)
• InChIKey: VQOXHJXVAWADEB-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 148.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.83
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea?

The IUPAC name of 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea (CID 70858826) is 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea.

What is the SMILES notation for 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea?

The canonical SMILES for 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)NNC(=O)c3ccno3)c(F)c2)no1.

What is the InChIKey of 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea?

The InChIKey is VQOXHJXVAWADEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF2N7O4/c1-9-27-18(30-33-9)17-12(5-11(21)6-14(17)23)10-4-13(22)15(24-7-10)8-25-20(32)29-28-19(31)16-2-3-26-34-16/h2-7H,8H2,1H3,(H,28,31)(H2,25,29,32).

What are the key properties of 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea?

1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea has a molecular weight of 489.83 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-3-(1,2-oxazole-5-carbonylamino)urea is sourced from PubChem (CID 70858826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).