1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea

C23H15ClF3N7O2 — CID 58917100

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESN#CCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C23H15ClF3N7O2/c24-19-5-4-16(9-18(19)23(25,26)27)33-22(35)32-15-2-1-3-17(8-15)36-21-10-20(29-13-30-21)14-11-31-34(12-14)7-6-28/h1-5,8-13H,7H2,(H2,32,33,35)
InChIKeyUISKVMMGMLALLS-UHFFFAOYSA-N
MW513.87 g/mol
LogP5.97
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917100) has the molecular formula C23H15ClF3N7O2 and a molecular weight of 513.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917100
Molecular FormulaC23H15ClF3N7O2
Molecular Weight513.87 g/mol
Exact Mass513.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESN#CCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
InChIInChI=1S/C23H15ClF3N7O2/c24-19-5-4-16(9-18(19)23(25,26)27)33-22(35)32-15-2-1-3-17(8-15)36-21-10-20(29-13-30-21)14-11-31-34(12-14)7-6-28/h1-5,8-13H,7H2,(H2,32,33,35)
InChIKeyUISKVMMGMLALLS-UHFFFAOYSA-N
XLogP5.97
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea (CID 58917100) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea is N#CCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is UISKVMMGMLALLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N7O2/c24-19-5-4-16(9-18(19)23(25,26)27)33-22(35)32-15-2-1-3-17(8-15)36-21-10-20(29-13-30-21)14-11-31-34(12-14)7-6-28/h1-5,8-13H,7H2,(H2,32,33,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 513.87 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).