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

C22H14ClF5N6O2 — CID 58917176

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)cc3F)ncn2)cn1
InChIInChI=1S/C22H14ClF5N6O2/c1-34-9-11(8-31-34)17-7-20(30-10-29-17)36-19-6-18(15(24)5-16(19)25)33-21(35)32-12-2-3-14(23)13(4-12)22(26,27)28/h2-10H,1H3,(H2,32,33,35)
InChIKeyARAGTEHYGAJPKQ-UHFFFAOYSA-N
MW524.84 g/mol
LogP6.26
Rot. Bonds5

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917176) has the molecular formula C22H14ClF5N6O2 and a molecular weight of 524.84 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917176
Molecular FormulaC22H14ClF5N6O2
Molecular Weight524.84 g/mol
Exact Mass524.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)cc3F)ncn2)cn1
InChIInChI=1S/C22H14ClF5N6O2/c1-34-9-11(8-31-34)17-7-20(30-10-29-17)36-19-6-18(15(24)5-16(19)25)33-21(35)32-12-2-3-14(23)13(4-12)22(26,27)28/h2-10H,1H3,(H2,32,33,35)
InChIKeyARAGTEHYGAJPKQ-UHFFFAOYSA-N
XLogP6.26
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.84
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
Pyrazolo[1,5-b]pyridazine deriv. 71
CID 6539413
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127045662
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[4-[2-(diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047534
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxyphenyl]urea
CID 145950796
4-Chloro-6-[1-methyl-4-[(2-phenoxyphenyl)methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101864
1-[4-(2-Aminopyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 118731589
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[3-fluoro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 137659431
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzimidazol-2-amine
CID 145971999
1-[3-[4-Amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 155528575
[4-(4-Chloro-phenyl)-pyrimidin-2-yl]-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 19966997
US9902709, Comparative example 2
CID 66550618

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917176) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1cc(-c2cc(Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)cc3F)ncn2)cn1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is ARAGTEHYGAJPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF5N6O2/c1-34-9-11(8-31-34)17-7-20(30-10-29-17)36-19-6-18(15(24)5-16(19)25)33-21(35)32-12-2-3-14(23)13(4-12)22(26,27)28/h2-10H,1H3,(H2,32,33,35).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 524.84 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2,4-difluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).