1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea

C26H26F3N7O2 — CID 127047432

IUPAC1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea
SMILESCCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2F)ccn1
InChIInChI=1S/C26H26F3N7O2/c1-3-35(4-2)11-12-36-16-31-34-25(36)23-15-19(9-10-30-23)38-24-8-6-18(14-22(24)29)33-26(37)32-17-5-7-20(27)21(28)13-17/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyUNQBQYYKMKOOKG-UHFFFAOYSA-N
MW525.54 g/mol
LogP5.54
Rot. Bonds10

About 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea

1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea (PubChem CID 127047432) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea
PubChem CID127047432
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea
SMILESCCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2F)ccn1
InChIInChI=1S/C26H26F3N7O2/c1-3-35(4-2)11-12-36-16-31-34-25(36)23-15-19(9-10-30-23)38-24-8-6-18(14-22(24)29)33-26(37)32-17-5-7-20(27)21(28)13-17/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyUNQBQYYKMKOOKG-UHFFFAOYSA-N
XLogP5.54
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 127047819
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
[2-[(E)-[[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoylhydrazinylidene]methyl]phenyl] nitrate
CID 90676558
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127046168
N-[[4-[[2-[[3-(diethylamino)propyl-methylcarbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]carbamoyl]acetamide
CID 23154356
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[[2-(2-methyl-1,2,4-triazol-3-yl)-4-pyridinyl]oxy]phenyl]urea
CID 127046650
1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 141375654
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66728742
3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
CID 141149507
1-[3-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
CID 66729025
1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(4-fluorophenoxy)-2H-indazol-3-yl]urea
CID 137031766
1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 23139509

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea (CID 127047432) is 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea is CCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2F)ccn1.
What is the InChIKey of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is UNQBQYYKMKOOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-3-35(4-2)11-12-36-16-31-34-25(36)23-15-19(9-10-30-23)38-24-8-6-18(14-22(24)29)33-26(37)32-17-5-7-20(27)21(28)13-17/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea?
1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 525.54 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 127047432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).