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

C22H16F4N6O2 — CID 58917030

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ncn2)cn1
InChIInChI=1S/C22H16F4N6O2/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-4-2-3-15(8-16)30-21(33)31-18-6-5-14(7-17(18)23)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyOEQWHNJAPPQYSU-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.47
Rot. Bonds5

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

1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917030) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917030
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ncn2)cn1
InChIInChI=1S/C22H16F4N6O2/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-4-2-3-15(8-16)30-21(33)31-18-6-5-14(7-17(18)23)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyOEQWHNJAPPQYSU-UHFFFAOYSA-N
XLogP5.47
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.40
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 33
CID 6539375
Pyrazolo[1,5-b]pyridazine deriv. 43
CID 6539385
Sgc-clk-1
CID 6539389
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Sdccggsk-0000152.P001
CID 11163861
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
Pyrazolo[1,5-b]pyridazine deriv. 53
CID 6539395
4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 6539449
(9) 1H-1,2,4-triazol-3-yl-anilines 3-F3CO(C6H4) 4-Pyridine
CID 57339840
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917030) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is Cn1cc(-c2cc(Oc3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ncn2)cn1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is OEQWHNJAPPQYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-32-11-13(10-29-32)19-9-20(28-12-27-19)34-16-4-2-3-15(8-16)30-21(33)31-18-6-5-14(7-17(18)23)22(24,25)26/h2-12H,1H3,(H2,30,31,33).
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 472.40 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[3-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).