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

C26H26ClF2N7O2 — CID 127047433

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2F)ccn1
InChIInChI=1S/C26H26ClF2N7O2/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)32-17-5-7-21(28)20(27)13-17/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyXPMAUTIRQXHLHQ-UHFFFAOYSA-N
MW541.99 g/mol
LogP6.05
Rot. Bonds10

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

1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (PubChem CID 127047433) has the molecular formula C26H26ClF2N7O2 and a molecular weight of 541.99 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
PubChem CID127047433
Molecular FormulaC26H26ClF2N7O2
Molecular Weight541.99 g/mol
Exact Mass541.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
SMILESCCN(CC)CCn1cnnc1-c1cc(Oc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2F)ccn1
InChIInChI=1S/C26H26ClF2N7O2/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)32-17-5-7-21(28)20(27)13-17/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,32,33,37)
InChIKeyXPMAUTIRQXHLHQ-UHFFFAOYSA-N
XLogP6.05
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.99
LogP ≤ 56.05
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-(diethylamino)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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea (CID 127047433) is 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is CCN(CC)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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
The InChIKey is XPMAUTIRQXHLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N7O2/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)32-17-5-7-21(28)20(27)13-17/h5-10,13-16H,3-4,11-12H2,1-2H3,(H2,32,33,37).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea has a molecular weight of 541.99 g/mol, XLogP of 6.05, 10 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-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea is sourced from PubChem (CID 127047433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).