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

C25H24F3N7O2 — CID 127045718

IUPAC1-(3,4-difluorophenyl)-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(F)c(F)c3)cc2F)ccn1
InChIInChI=1S/C25H24F3N7O2/c1-34(2)10-3-11-35-15-30-33-24(35)22-14-18(8-9-29-22)37-23-7-5-17(13-21(23)28)32-25(36)31-16-4-6-19(26)20(27)12-16/h4-9,12-15H,3,10-11H2,1-2H3,(H2,31,32,36)
InChIKeySKWYRXHIKWJPRZ-UHFFFAOYSA-N
MW511.51 g/mol
LogP5.15
Rot. Bonds9

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

1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127045718) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID127045718
Molecular FormulaC25H24F3N7O2
Molecular Weight511.51 g/mol
Exact Mass511.19
IUPAC Name1-(3,4-difluorophenyl)-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(F)c(F)c3)cc2F)ccn1
InChIInChI=1S/C25H24F3N7O2/c1-34(2)10-3-11-35-15-30-33-24(35)22-14-18(8-9-29-22)37-23-7-5-17(13-21(23)28)32-25(36)31-16-4-6-19(26)20(27)12-16/h4-9,12-15H,3,10-11H2,1-2H3,(H2,31,32,36)
InChIKeySKWYRXHIKWJPRZ-UHFFFAOYSA-N
XLogP5.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Cct196969
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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
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1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[(2-oxo-1H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
CID 44132209

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127045718) is 1-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-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(F)c(F)c3)cc2F)ccn1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is SKWYRXHIKWJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-34(2)10-3-11-35-15-30-33-24(35)22-14-18(8-9-29-22)37-23-7-5-17(13-21(23)28)32-25(36)31-16-4-6-19(26)20(27)12-16/h4-9,12-15H,3,10-11H2,1-2H3,(H2,31,32,36).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-(3,4-difluorophenyl)-3-[4-[[2-[4-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 511.51 g/mol, XLogP of 5.15, 9 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-[3-(dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).