1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C22H15F5N6O2 — CID 58917179

IUPAC1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ncn2)cn1
InChIInChI=1S/C22H15F5N6O2/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-15(23)19(7-14)32-21(34)31-17-5-2-13(6-16(17)24)22(25,26)27/h2-11H,1H3,(H2,31,32,34)
InChIKeyXBDHMBLGCZGTFX-UHFFFAOYSA-N
MW490.39 g/mol
LogP5.61
Rot. Bonds5

About 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 58917179) has the molecular formula C22H15F5N6O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
PubChem CID58917179
Molecular FormulaC22H15F5N6O2
Molecular Weight490.39 g/mol
Exact Mass490.12
IUPAC Name1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ncn2)cn1
InChIInChI=1S/C22H15F5N6O2/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-15(23)19(7-14)32-21(34)31-17-5-2-13(6-16(17)24)22(25,26)27/h2-11H,1H3,(H2,31,32,34)
InChIKeyXBDHMBLGCZGTFX-UHFFFAOYSA-N
XLogP5.61
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]urea
CID 66728959
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 69298621
1-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]-3-(3-pyrrolidin-1-ylphenyl)urea
CID 66729141
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-propan-2-yl-3-pyridinyl)urea
CID 66729200
1-(3-ethynylphenyl)-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917229
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68791388
1-[3-chloro-5-(4-methylimidazol-1-yl)phenyl]-3-[2-fluoro-5-[[6-(1-methylpyrazol-4-yl)-2-pyridinyl]oxy]phenyl]urea
CID 66729363
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-1-propan-2-ylpyrazol-4-yl)urea
CID 66729319
1-[3-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729419
1-[2-fluoro-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(3-methyl-5-pyrrolidin-1-ylphenyl)urea
CID 66729334
1-(3-cyclopentyl-1-methylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 25242544
1-(3-chloro-5-morpholin-4-ylphenyl)-3-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
CID 66729164

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 58917179) is 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ncn2)cn1.
What is the InChIKey of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is XBDHMBLGCZGTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N6O2/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-15(23)19(7-14)32-21(34)31-17-5-2-13(6-16(17)24)22(25,26)27/h2-11H,1H3,(H2,31,32,34).
What are the key properties of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 490.39 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58917179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).