1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

C27H23F2N7O2 — CID 69294666

About 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea

1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (PubChem CID 69294666) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 69294666
• Molecular Formula: C27H23F2N7O2
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea
• SMILES: CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H23F2N7O2/c1-16(2)36-15-25(26(35-36)17-3-5-19(28)6-4-17)34-27(37)33-23-8-7-20(11-22(23)29)38-21-9-10-30-24(12-21)18-13-31-32-14-18/h3-16H,1-2H3,(H,31,32)(H2,33,34,37)
• InChIKey: SWAYHOUHIMJRKG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 109.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea (CID 69294666) is 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is CC(C)n1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cn[nH]c4)c3)cc2F)c(-c2ccc(F)cc2)n1.

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

The InChIKey is SWAYHOUHIMJRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-16(2)36-15-25(26(35-36)17-3-5-19(28)6-4-17)34-27(37)33-23-8-7-20(11-22(23)29)38-21-9-10-30-24(12-21)18-13-31-32-14-18/h3-16H,1-2H3,(H,31,32)(H2,33,34,37).

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

1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 515.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]-3-[2-fluoro-4-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 69294666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).