1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C23H15Cl2F4N5O2 — CID 118449700

IUPAC1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2Cl)cn1
InChIInChI=1S/C23H15Cl2F4N5O2/c1-34-11-12(10-31-34)21-20(25)19(6-7-30-21)36-14-3-5-18(17(26)9-14)33-22(35)32-13-2-4-16(24)15(8-13)23(27,28)29/h2-11H,1H3,(H2,32,33,35)
InChIKeyFAWWQSPYNPBTET-UHFFFAOYSA-N
MW540.30 g/mol
LogP7.38
Rot. Bonds5

About 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 118449700) has the molecular formula C23H15Cl2F4N5O2 and a molecular weight of 540.30 g/mol. Its IUPAC name is 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID118449700
Molecular FormulaC23H15Cl2F4N5O2
Molecular Weight540.30 g/mol
Exact Mass539.05
IUPAC Name1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2Cl)cn1
InChIInChI=1S/C23H15Cl2F4N5O2/c1-34-11-12(10-31-34)21-20(25)19(6-7-30-21)36-14-3-5-18(17(26)9-14)33-22(35)32-13-2-4-16(24)15(8-13)23(27,28)29/h2-11H,1H3,(H2,32,33,35)
InChIKeyFAWWQSPYNPBTET-UHFFFAOYSA-N
XLogP7.38
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 118449700) is 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c2Cl)cn1.
What is the InChIKey of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FAWWQSPYNPBTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F4N5O2/c1-34-11-12(10-31-34)21-20(25)19(6-7-30-21)36-14-3-5-18(17(26)9-14)33-22(35)32-13-2-4-16(24)15(8-13)23(27,28)29/h2-11H,1H3,(H2,32,33,35).
What are the key properties of 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 540.30 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-fluorophenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118449700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).