1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

C26H25FN8O4 — CID 90676630

IUPAC1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc4c(c3)OCO4)cc2F)ccn1
InChIInChI=1S/C26H25FN8O4/c1-34(2)9-10-35-15-30-32-25(35)21-13-19(7-8-28-21)39-22-6-4-18(12-20(22)27)31-26(36)33-29-14-17-3-5-23-24(11-17)38-16-37-23/h3-8,11-15H,9-10,16H2,1-2H3,(H2,31,33,36)/b29-14+
InChIKeyJUKOZSDIACGIFL-IPPBACCNSA-N
MW532.54 g/mol
LogP3.72
Rot. Bonds9

About 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 90676630) has the molecular formula C26H25FN8O4 and a molecular weight of 532.54 g/mol. Its IUPAC name is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID90676630
Molecular FormulaC26H25FN8O4
Molecular Weight532.54 g/mol
Exact Mass532.20
IUPAC Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCN(C)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)N/N=C/c3ccc4c(c3)OCO4)cc2F)ccn1
InChIInChI=1S/C26H25FN8O4/c1-34(2)9-10-35-15-30-32-25(35)21-13-19(7-8-28-21)39-22-6-4-18(12-20(22)27)31-26(36)33-29-14-17-3-5-23-24(11-17)38-16-37-23/h3-8,11-15H,9-10,16H2,1-2H3,(H2,31,33,36)/b29-14+
InChIKeyJUKOZSDIACGIFL-IPPBACCNSA-N
XLogP3.72
TPSA128.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-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)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 90676630) is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-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)-1,3-benzodioxol-5-ylmethylideneamino]-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)-1,3-benzodioxol-5-ylmethylideneamino]-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/c3ccc4c(c3)OCO4)cc2F)ccn1.
What is the InChIKey of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is JUKOZSDIACGIFL-IPPBACCNSA-N. The full InChI is InChI=1S/C26H25FN8O4/c1-34(2)9-10-35-15-30-32-25(35)21-13-19(7-8-28-21)39-22-6-4-18(12-20(22)27)31-26(36)33-29-14-17-3-5-23-24(11-17)38-16-37-23/h3-8,11-15H,9-10,16H2,1-2H3,(H2,31,33,36)/b29-14+.
What are the key properties of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 532.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 90676630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).