1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea

C31H24F5N3O — CID 59541305

About 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea

1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 59541305) has the molecular formula C31H24F5N3O and a molecular weight of 549.54 g/mol. Its IUPAC name is 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• PubChem CID: 59541305
• Molecular Formula: C31H24F5N3O
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.18
• IUPAC Name: 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
• SMILES: C#Cc1c(C)cc(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(C(F)(F)F)c2)nc1C
• InChI: InChI=1S/C31H24F5N3O/c1-4-27-19(2)14-28(37-20(27)3)38-29(40)39-30(18-21-8-6-5-7-9-21,22-10-12-25(32)13-11-22)23-15-24(31(34,35)36)17-26(33)16-23/h1,5-17H,18H2,2-3H3,(H2,37,38,39,40)/t30-/m1/s1
• InChIKey: HOVYGPADFUSTAQ-SSEXGKCCSA-N
• XLogP: 7.28
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The IUPAC name of 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 59541305) is 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

What is the SMILES notation for 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The canonical SMILES for 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is C#Cc1c(C)cc(NC(=O)N[C@](Cc2ccccc2)(c2ccc(F)cc2)c2cc(F)cc(C(F)(F)F)c2)nc1C.

What is the InChIKey of 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

The InChIKey is HOVYGPADFUSTAQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H24F5N3O/c1-4-27-19(2)14-28(37-20(27)3)38-29(40)39-30(18-21-8-6-5-7-9-21,22-10-12-25(32)13-11-22)23-15-24(31(34,35)36)17-26(33)16-23/h1,5-17H,18H2,2-3H3,(H2,37,38,39,40)/t30-/m1/s1.

What are the key properties of 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?

1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 549.54 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-ethynyl-4,6-dimethyl-2-pyridinyl)-3-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 59541305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).