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

C19H15ClF4N6O3 — CID 89039135

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

1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 89039135) has the molecular formula C19H15ClF4N6O3 and a molecular weight of 486.81 g/mol. Its IUPAC name is 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

• Compound Name: 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• PubChem CID: 89039135
• Molecular Formula: C19H15ClF4N6O3
• Molecular Weight: 486.81 g/mol
• Exact Mass: 486.08
• IUPAC Name: 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
• SMILES: Cc1nc(-c2c(Cl)cccc2-c2cnc([C@@H](C)NC(=O)NNC(=O)C(F)(F)F)c(F)c2)no1
• InChI: InChI=1S/C19H15ClF4N6O3/c1-8(26-18(32)29-28-17(31)19(22,23)24)15-13(21)6-10(7-25-15)11-4-3-5-12(20)14(11)16-27-9(2)33-30-16/h3-8H,1-2H3,(H,28,31)(H2,26,29,32)/t8-/m1/s1
• InChIKey: DLCANSPGTRCERX-MRVPVSSYSA-N
• XLogP: 3.85
• TPSA: 122.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.81
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
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 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea?

The IUPAC name of 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 89039135) is 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea.

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

The canonical SMILES for 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is Cc1nc(-c2c(Cl)cccc2-c2cnc([C@@H](C)NC(=O)NNC(=O)C(F)(F)F)c(F)c2)no1.

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

The InChIKey is DLCANSPGTRCERX-MRVPVSSYSA-N. The full InChI is InChI=1S/C19H15ClF4N6O3/c1-8(26-18(32)29-28-17(31)19(22,23)24)15-13(21)6-10(7-25-15)11-4-3-5-12(20)14(11)16-27-9(2)33-30-16/h3-8H,1-2H3,(H,28,31)(H2,26,29,32)/t8-/m1/s1.

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

1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 486.81 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 89039135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).