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

C36H27ClF5N11O3 — CID 158022577

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF4N6O2.C14H12FN5O/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-16(24)19(7-14)32-21(34)31-17-5-2-13(6-15(17)23)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10/h2-11H,1H3,(H2,31,32,34);2-8H,16H2,1H3
InChIKeyFGFQBAHYPJJMLB-UHFFFAOYSA-N
MW792.13 g/mol
LogP8.52
Rot. Bonds8

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

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (PubChem CID 158022577) has the molecular formula C36H27ClF5N11O3 and a molecular weight of 792.13 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
PubChem CID158022577
Molecular FormulaC36H27ClF5N11O3
Molecular Weight792.13 g/mol
Exact Mass791.19
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
SMILESCn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c3)ncn2)cn1
InChIInChI=1S/C22H15ClF4N6O2.C14H12FN5O/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-16(24)19(7-14)32-21(34)31-17-5-2-13(6-15(17)23)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10/h2-11H,1H3,(H2,31,32,34);2-8H,16H2,1H3
InChIKeyFGFQBAHYPJJMLB-UHFFFAOYSA-N
XLogP8.52
TPSA172.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.13
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 16214878
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 57411021
1-[2-Fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 57415577
1-[2-Chloro-5-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 58396253
1-[2-Chloro-5-[3-[4-(methylamino)-1,3,5-triazin-2-yl]pyridin-2-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 58588200
1-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917030
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
CID 58917031
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917037
2-[4-[6-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]pyrazol-1-yl]-N-methylacetamide
CID 58917067
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 58917069
1-[3-[6-(1-Benzylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58917083
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-[6-[1-(cyanomethyl)pyrazol-4-yl]pyrimidin-4-yl]oxyphenyl]urea
CID 58917100

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline (CID 158022577) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is Cn1cc(-c2cc(Oc3ccc(F)c(N)c3)ncn2)cn1.Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4Cl)c3)ncn2)cn1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
The InChIKey is FGFQBAHYPJJMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF4N6O2.C14H12FN5O/c1-33-10-12(9-30-33)18-8-20(29-11-28-18)35-14-3-4-16(24)19(7-14)32-21(34)31-17-5-2-13(6-15(17)23)22(25,26)27;1-20-7-9(6-19-20)13-5-14(18-8-17-13)21-10-2-3-11(15)12(16)4-10/h2-11H,1H3,(H2,31,32,34);2-8H,16H2,1H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline has a molecular weight of 792.13 g/mol, XLogP of 8.52, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline is sourced from PubChem (CID 158022577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).