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

C25H24BrFN8O2 — CID 90676548

IUPAC1-[(E)-(3-bromophenyl)methylideneamino]-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/c3cccc(Br)c3)cc2F)ccn1
InChIInChI=1S/C25H24BrFN8O2/c1-34(2)10-11-35-16-30-32-24(35)22-14-20(8-9-28-22)37-23-7-6-19(13-21(23)27)31-25(36)33-29-15-17-4-3-5-18(26)12-17/h3-9,12-16H,10-11H2,1-2H3,(H2,31,33,36)/b29-15+
InChIKeyJEHYCMOMKCTLTF-WKULSOCRSA-N
MW567.42 g/mol
LogP4.75
Rot. Bonds9

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

1-[(E)-(3-bromophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 90676548) has the molecular formula C25H24BrFN8O2 and a molecular weight of 567.42 g/mol. Its IUPAC name is 1-[(E)-(3-bromophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-[(E)-(3-bromophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID90676548
Molecular FormulaC25H24BrFN8O2
Molecular Weight567.42 g/mol
Exact Mass566.12
IUPAC Name1-[(E)-(3-bromophenyl)methylideneamino]-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/c3cccc(Br)c3)cc2F)ccn1
InChIInChI=1S/C25H24BrFN8O2/c1-34(2)10-11-35-16-30-32-24(35)22-14-20(8-9-28-22)37-23-7-6-19(13-21(23)27)31-25(36)33-29-15-17-4-3-5-18(26)12-17/h3-9,12-16H,10-11H2,1-2H3,(H2,31,33,36)/b29-15+
InChIKeyJEHYCMOMKCTLTF-WKULSOCRSA-N
XLogP4.75
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromophenyl)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)-(3-bromophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 90676548) is 1-[(E)-(3-bromophenyl)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)-(3-bromophenyl)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)-(3-bromophenyl)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(Br)c3)cc2F)ccn1.
What is the InChIKey of 1-[(E)-(3-bromophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is JEHYCMOMKCTLTF-WKULSOCRSA-N. The full InChI is InChI=1S/C25H24BrFN8O2/c1-34(2)10-11-35-16-30-32-24(35)22-14-20(8-9-28-22)37-23-7-6-19(13-21(23)27)31-25(36)33-29-15-17-4-3-5-18(26)12-17/h3-9,12-16H,10-11H2,1-2H3,(H2,31,33,36)/b29-15+.
What are the key properties of 1-[(E)-(3-bromophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-[(E)-(3-bromophenyl)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 567.42 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromophenyl)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 90676548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).