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

C24H22F3N7O2 — CID 127047394

IUPAC1-(3,4-difluorophenyl)-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)Nc3ccc(F)c(F)c3)cc2F)ccn1
InChIInChI=1S/C24H22F3N7O2/c1-33(2)9-10-34-14-29-32-23(34)21-13-17(7-8-28-21)36-22-6-4-16(12-20(22)27)31-24(35)30-15-3-5-18(25)19(26)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31,35)
InChIKeyOVDXMKMQNJLKEI-UHFFFAOYSA-N
MW497.48 g/mol
LogP4.76
Rot. Bonds8

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

1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127047394) has the molecular formula C24H22F3N7O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID127047394
Molecular FormulaC24H22F3N7O2
Molecular Weight497.48 g/mol
Exact Mass497.18
IUPAC Name1-(3,4-difluorophenyl)-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)Nc3ccc(F)c(F)c3)cc2F)ccn1
InChIInChI=1S/C24H22F3N7O2/c1-33(2)9-10-34-14-29-32-23(34)21-13-17(7-8-28-21)36-22-6-4-16(12-20(22)27)31-24(35)30-15-3-5-18(25)19(26)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31,35)
InChIKeyOVDXMKMQNJLKEI-UHFFFAOYSA-N
XLogP4.76
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Mapk13-IN-1
CID 17941505
Cct196969
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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
N-(3-fluoro-4-((2-(4-(3-morpholinopropyl)-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 (12c)
CID 126842932
N-(3-fluoro-4-((2-(4-(3-(4-methylpiperazin-1-yl) propyl)-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 (12d)
CID 126842933
N-[4-[1-methyl-2-[3-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
CID 57568471
N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxypyridin-2-yl]acetamide
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N-(3-Fluoro-4-(2-(pyrrolidine-1-carboxamido)pyridin-4-yloxy)phenyl)-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 24771822
N-(2-Fluorophenyl)-2-{[4-(4-methoxyphenyl)-5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 5309421
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(pyridin-2-yl)-1h-1,2,4-triazole-3,5-diamine
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6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781217
N-(3-fluorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52940980

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127047394) is 1-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-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)Nc3ccc(F)c(F)c3)cc2F)ccn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is OVDXMKMQNJLKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2/c1-33(2)9-10-34-14-29-32-23(34)21-13-17(7-8-28-21)36-22-6-4-16(12-20(22)27)31-24(35)30-15-3-5-18(25)19(26)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 497.48 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127047394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).