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

C22H16F4N6O2 — CID 57415577

IUPAC1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncn2)cn1
InChIInChI=1S/C22H16F4N6O2/c1-32-11-13(10-29-32)18-9-20(28-12-27-18)34-16-6-7-17(23)19(8-16)31-21(33)30-15-4-2-14(3-5-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyHXDSYMVFTQCVBO-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.47
Rot. Bonds5

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

1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 57415577) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID57415577
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncn2)cn1
InChIInChI=1S/C22H16F4N6O2/c1-32-11-13(10-29-32)18-9-20(28-12-27-18)34-16-6-7-17(23)19(8-16)31-21(33)30-15-4-2-14(3-5-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyHXDSYMVFTQCVBO-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 57415577) is 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1cc(-c2cc(Oc3ccc(F)c(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncn2)cn1.
What is the InChIKey of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is HXDSYMVFTQCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-32-11-13(10-29-32)18-9-20(28-12-27-18)34-16-6-7-17(23)19(8-16)31-21(33)30-15-4-2-14(3-5-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33).
What are the key properties of 1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]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-5-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 57415577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).