1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

C22H16F4N6O2 — CID 53353304

IUPAC1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C22H16F4N6O2/c1-32-12-13(9-29-32)20-8-17(4-5-28-20)34-16-2-3-19(18(23)7-16)31-21(33)30-15-6-14(10-27-11-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyMJPXHZIAAFESFT-UHFFFAOYSA-N
MW472.40 g/mol
LogP5.47
Rot. Bonds5

About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea

1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 53353304) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID53353304
Molecular FormulaC22H16F4N6O2
Molecular Weight472.40 g/mol
Exact Mass472.13
IUPAC Name1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)ccn2)cn1
InChIInChI=1S/C22H16F4N6O2/c1-32-12-13(9-29-32)20-8-17(4-5-28-20)34-16-2-3-19(18(23)7-16)31-21(33)30-15-6-14(10-27-11-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33)
InChIKeyMJPXHZIAAFESFT-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-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea (CID 53353304) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is Cn1cc(-c2cc(Oc3ccc(NC(=O)Nc4cncc(C(F)(F)F)c4)c(F)c3)ccn2)cn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is MJPXHZIAAFESFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-32-12-13(9-29-32)20-8-17(4-5-28-20)34-16-2-3-19(18(23)7-16)31-21(33)30-15-6-14(10-27-11-15)22(24,25)26/h2-12H,1H3,(H2,30,31,33).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]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-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 53353304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).