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

C24H22ClF2N7O2 — CID 127047395

IUPAC1-(3-chloro-4-fluorophenyl)-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(Cl)c3)cc2F)ccn1
InChIInChI=1S/C24H22ClF2N7O2/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)30-15-3-5-19(26)18(25)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31,35)
InChIKeyFXUUAQVSJYOJIE-UHFFFAOYSA-N
MW513.94 g/mol
LogP5.27
Rot. Bonds8

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

1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127047395) has the molecular formula C24H22ClF2N7O2 and a molecular weight of 513.94 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID127047395
Molecular FormulaC24H22ClF2N7O2
Molecular Weight513.94 g/mol
Exact Mass513.15
IUPAC Name1-(3-chloro-4-fluorophenyl)-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(Cl)c3)cc2F)ccn1
InChIInChI=1S/C24H22ClF2N7O2/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)30-15-3-5-19(26)18(25)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31,35)
InChIKeyFXUUAQVSJYOJIE-UHFFFAOYSA-N
XLogP5.27
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127047395) is 1-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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(Cl)c3)cc2F)ccn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is FXUUAQVSJYOJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N7O2/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)30-15-3-5-19(26)18(25)11-15/h3-8,11-14H,9-10H2,1-2H3,(H2,30,31,35).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 513.94 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127047395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).