3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

C21H18ClF5N6O3 — CID 46230163

About 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea

3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 46230163) has the molecular formula C21H18ClF5N6O3 and a molecular weight of 532.86 g/mol. Its IUPAC name is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 46230163
• Molecular Formula: C21H18ClF5N6O3
• Molecular Weight: 532.86 g/mol
• Exact Mass: 532.10
• IUPAC Name: 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F
• InChI: InChI=1S/C21H18ClF5N6O3/c1-4-33(31-19(34)21(25,26)27)20(35)29-9(2)17-15(24)5-11(8-28-17)13-6-12(22)7-14(23)16(13)18-30-10(3)36-32-18/h5-9H,4H2,1-3H3,(H,29,35)(H,31,34)/t9-/m1/s1
• InChIKey: WSYWAJANOQVTAT-SECBINFHSA-N
• XLogP: 4.72
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.86
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea (CID 46230163) is 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea.

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

The canonical SMILES for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2noc(C)n2)cc1F.

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

The InChIKey is WSYWAJANOQVTAT-SECBINFHSA-N. The full InChI is InChI=1S/C21H18ClF5N6O3/c1-4-33(31-19(34)21(25,26)27)20(35)29-9(2)17-15(24)5-11(8-28-17)13-6-12(22)7-14(23)16(13)18-30-10(3)36-32-18/h5-9H,4H2,1-3H3,(H,29,35)(H,31,34)/t9-/m1/s1.

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

3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 532.86 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 46230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).