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

C25H23Cl2FN8O2 — CID 90676552

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

1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 90676552) has the molecular formula C25H23Cl2FN8O2 and a molecular weight of 557.42 g/mol. Its IUPAC name is 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
• PubChem CID: 90676552
• Molecular Formula: C25H23Cl2FN8O2
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.13
• IUPAC Name: 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
• SMILES: CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3cccc(Cl)c3Cl)cc2F)ccn1
• InChI: InChI=1S/C25H23Cl2FN8O2/c1-35(2)10-11-36-15-31-33-24(36)21-13-18(8-9-29-21)38-22-7-6-17(12-20(22)28)32-25(37)34-30-14-16-4-3-5-19(26)23(16)27/h3-9,12-15H,10-11H2,1-2H3,(H2,32,34,37)/b30-14+
• InChIKey: WAXOCTYMPSZMGB-AMVVHIIESA-N
• XLogP: 5.30
• TPSA: 109.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	5.30
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-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?

The IUPAC name of 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 90676552) is 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

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

The canonical SMILES for 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is CN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3cccc(Cl)c3Cl)cc2F)ccn1.

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

The InChIKey is WAXOCTYMPSZMGB-AMVVHIIESA-N. The full InChI is InChI=1S/C25H23Cl2FN8O2/c1-35(2)10-11-36-15-31-33-24(36)21-13-18(8-9-29-21)38-22-7-6-17(12-20(22)28)32-25(37)34-30-14-16-4-3-5-19(26)23(16)27/h3-9,12-15H,10-11H2,1-2H3,(H2,32,34,37)/b30-14+.

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

1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 557.42 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 90676552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).