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

C26H22FN7O2 — CID 66728742

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

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea (PubChem CID 66728742) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
• PubChem CID: 66728742
• Molecular Formula: C26H22FN7O2
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.18
• IUPAC Name: 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea
• SMILES: Cc1cn(-c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)c2)cn1
• InChI: InChI=1S/C26H22FN7O2/c1-17-14-34(16-29-17)21-5-3-4-19(10-21)31-26(35)32-20-6-7-25(23(27)11-20)36-22-8-9-28-24(12-22)18-13-30-33(2)15-18/h3-16H,1-2H3,(H2,31,32,35)
• InChIKey: PCNVAZGXLOPSSH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?

The IUPAC name of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea (CID 66728742) is 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea.

What is the SMILES notation for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?

The canonical SMILES for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea is Cc1cn(-c2cccc(NC(=O)Nc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)c(F)c3)c2)cn1.

What is the InChIKey of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?

The InChIKey is PCNVAZGXLOPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-17-14-34(16-29-17)21-5-3-4-19(10-21)31-26(35)32-20-6-7-25(23(27)11-20)36-22-8-9-28-24(12-22)18-13-30-33(2)15-18/h3-16H,1-2H3,(H2,31,32,35).

What are the key properties of 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea?

1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea has a molecular weight of 483.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[3-(4-methylimidazol-1-yl)phenyl]urea is sourced from PubChem (CID 66728742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).