1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

C25H21FN6O2 — CID 66981509

About 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea

1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (PubChem CID 66981509) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
• PubChem CID: 66981509
• Molecular Formula: C25H21FN6O2
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.17
• IUPAC Name: 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea
• SMILES: CCc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc[nH]4)c4c3CNC4=O)c(F)c2)n1
• InChI: InChI=1S/C25H21FN6O2/c1-2-14-4-3-5-21(30-14)32-25(34)31-15-6-7-17(20(26)12-15)16-8-9-18(23-27-10-11-28-23)22-19(16)13-29-24(22)33/h3-12H,2,13H2,1H3,(H,27,28)(H,29,33)(H2,30,31,32,34)
• InChIKey: GOUABHGJFWJFHL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

The IUPAC name of 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea (CID 66981509) is 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea.

What is the SMILES notation for 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

The canonical SMILES for 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is CCc1cccc(NC(=O)Nc2ccc(-c3ccc(-c4ncc[nH]4)c4c3CNC4=O)c(F)c2)n1.

What is the InChIKey of 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

The InChIKey is GOUABHGJFWJFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-2-14-4-3-5-21(30-14)32-25(34)31-15-6-7-17(20(26)12-15)16-8-9-18(23-27-10-11-28-23)22-19(16)13-29-24(22)33/h3-12H,2,13H2,1H3,(H,27,28)(H,29,33)(H2,30,31,32,34).

What are the key properties of 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea?

1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea has a molecular weight of 456.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethyl-2-pyridinyl)-3-[3-fluoro-4-[7-(1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]urea is sourced from PubChem (CID 66981509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).