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

C25H24Cl2FN7O2 — CID 127045720

IUPAC1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2F)ccn1
InChIInChI=1S/C25H24Cl2FN7O2/c1-34(2)10-3-11-35-15-30-33-24(35)22-14-18(8-9-29-22)37-23-7-5-17(13-20(23)28)31-25(36)32-21-6-4-16(26)12-19(21)27/h4-9,12-15H,3,10-11H2,1-2H3,(H2,31,32,36)
InChIKeyNTHJNHJTFUNROG-UHFFFAOYSA-N
MW544.42 g/mol
LogP6.17
Rot. Bonds9

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

1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127045720) has the molecular formula C25H24Cl2FN7O2 and a molecular weight of 544.42 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID127045720
Molecular FormulaC25H24Cl2FN7O2
Molecular Weight544.42 g/mol
Exact Mass543.14
IUPAC Name1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2F)ccn1
InChIInChI=1S/C25H24Cl2FN7O2/c1-34(2)10-3-11-35-15-30-33-24(35)22-14-18(8-9-29-22)37-23-7-5-17(13-20(23)28)31-25(36)32-21-6-4-16(26)12-19(21)27/h4-9,12-15H,3,10-11H2,1-2H3,(H2,31,32,36)
InChIKeyNTHJNHJTFUNROG-UHFFFAOYSA-N
XLogP6.17
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.42
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-4-((2-(4-(3-dimethylaminopropyl)-4H-1,2,4-triazol-3-yl) pyridin-4-yl) oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide (12b)
CID 126842931
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045662
1-(3-Chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047395
1-(3-Chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047433
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047534
1-[4-[[2-[4-[2-(Diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127047818
1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]urea
CID 56966123
1-[2-chloro-4-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 56966273
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]urea
CID 72714551
1-[(E)-(4-chlorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676547
1-[(E)-(2,4-difluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676550
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676551

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127045720) is 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is CN(C)CCCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2F)ccn1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is NTHJNHJTFUNROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN7O2/c1-34(2)10-3-11-35-15-30-33-24(35)22-14-18(8-9-29-22)37-23-7-5-17(13-20(23)28)31-25(36)32-21-6-4-16(26)12-19(21)27/h4-9,12-15H,3,10-11H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 544.42 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).