1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

C25H23Cl2FN8O2 — CID 90676554

IUPAC1-[(E)-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)cc2F)ccn1
InChIInChI=1S/C25H23Cl2FN8O2/c1-35(2)10-11-36-15-31-33-24(36)22-13-17(8-9-29-22)38-23-7-6-16(12-21(23)28)32-25(37)34-30-14-18-19(26)4-3-5-20(18)27/h3-9,12-15H,10-11H2,1-2H3,(H2,32,34,37)/b30-14+
InChIKeyPBWANJSBMWSJFA-AMVVHIIESA-N
MW557.42 g/mol
LogP5.30
Rot. Bonds9

About 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 90676554) has the molecular formula C25H23Cl2FN8O2 and a molecular weight of 557.42 g/mol. Its IUPAC name is 1-[(E)-(2,6-dichlorophenyl)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)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID90676554
Molecular FormulaC25H23Cl2FN8O2
Molecular Weight557.42 g/mol
Exact Mass556.13
IUPAC Name1-[(E)-(2,6-dichlorophenyl)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/c3c(Cl)cccc3Cl)cc2F)ccn1
InChIInChI=1S/C25H23Cl2FN8O2/c1-35(2)10-11-36-15-31-33-24(36)22-13-17(8-9-29-22)38-23-7-6-16(12-21(23)28)32-25(37)34-30-14-18-19(26)4-3-5-20(18)27/h3-9,12-15H,10-11H2,1-2H3,(H2,32,34,37)/b30-14+
InChIKeyPBWANJSBMWSJFA-AMVVHIIESA-N
XLogP5.30
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 55.30
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)-(2,6-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)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 90676554) is 1-[(E)-(2,6-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)-(2,6-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)-(2,6-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/c3c(Cl)cccc3Cl)cc2F)ccn1.
What is the InChIKey of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is PBWANJSBMWSJFA-AMVVHIIESA-N. The full InChI is InChI=1S/C25H23Cl2FN8O2/c1-35(2)10-11-36-15-31-33-24(36)22-13-17(8-9-29-22)38-23-7-6-16(12-21(23)28)32-25(37)34-30-14-18-19(26)4-3-5-20(18)27/h3-9,12-15H,10-11H2,1-2H3,(H2,32,34,37)/b30-14+.
What are the key properties of 1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-[(E)-(2,6-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)-(2,6-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 90676554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).