1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C22H14ClF4N5O2 — CID 71467834

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 71467834) has the molecular formula C22H14ClF4N5O2 and a molecular weight of 491.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 71467834
• Molecular Formula: C22H14ClF4N5O2
• Molecular Weight: 491.83 g/mol
• Exact Mass: 491.08
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)cc1F
• InChI: InChI=1S/C22H14ClF4N5O2/c23-17-3-1-13(7-16(17)22(25,26)27)31-21(33)32-19-4-2-14(8-18(19)24)34-15-5-6-28-20(9-15)12-10-29-30-11-12/h1-11H,(H,29,30)(H2,31,32,33)
• InChIKey: FSZPVUJHFTXEPX-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 71467834) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Oc2ccnc(-c3cn[nH]c3)c2)cc1F.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is FSZPVUJHFTXEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5O2/c23-17-3-1-13(7-16(17)22(25,26)27)31-21(33)32-19-4-2-14(8-18(19)24)34-15-5-6-28-20(9-15)12-10-29-30-11-12/h1-11H,(H,29,30)(H2,31,32,33).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 491.83 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 71467834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).