1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea

C25H24F2N8O2 — CID 90676549

About 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea (PubChem CID 90676549) has the molecular formula C25H24F2N8O2 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea.

Molecular Properties

• Compound Name: 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea
• PubChem CID: 90676549
• Molecular Formula: C25H24F2N8O2
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea
• SMILES: CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc(F)cc3)cc2F)ccn1
• InChI: InChI=1S/C25H24F2N8O2/c1-34(2)11-12-35-16-30-32-24(35)22-14-20(9-10-28-22)37-23-8-7-19(13-21(23)27)31-25(36)33-29-15-17-3-5-18(26)6-4-17/h3-10,13-16H,11-12H2,1-2H3,(H2,31,33,36)/b29-15+
• InChIKey: ASBJBQZTHWZUNT-WKULSOCRSA-N
• XLogP: 4.13
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea?

The IUPAC name of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea (CID 90676549) is 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea.

What is the SMILES notation for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea?

The canonical SMILES for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea is CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc(F)cc3)cc2F)ccn1.

What is the InChIKey of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea?

The InChIKey is ASBJBQZTHWZUNT-WKULSOCRSA-N. The full InChI is InChI=1S/C25H24F2N8O2/c1-34(2)11-12-35-16-30-32-24(35)22-14-20(9-10-28-22)37-23-8-7-19(13-21(23)27)31-25(36)33-29-15-17-3-5-18(26)6-4-17/h3-10,13-16H,11-12H2,1-2H3,(H2,31,33,36)/b29-15+.

What are the key properties of 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea?

1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea has a molecular weight of 506.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea is sourced from PubChem (CID 90676549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).