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

C23H15ClF3N7O2 — CID 58917100

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 Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 58917100
• Molecular Formula: C23H15ClF3N7O2
• Molecular Weight: 513.87 g/mol
• Exact Mass: 513.09
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
• SMILES: N#CCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncn2)cn1
• InChI: 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)
• InChIKey: UISKVMMGMLALLS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 117.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.87
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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).