1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

C28H25F2N5O2 — CID 69295910

About 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 69295910) has the molecular formula C28H25F2N5O2 and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• PubChem CID: 69295910
• Molecular Formula: C28H25F2N5O2
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cc(-c3cccc4c3CNC4=O)ccc2F)n(-c2cccc(F)c2)n1
• InChI: InChI=1S/C28H25F2N5O2/c1-28(2,3)24-14-25(35(34-24)18-7-4-6-17(29)13-18)33-27(37)32-23-12-16(10-11-22(23)30)19-8-5-9-20-21(19)15-31-26(20)36/h4-14H,15H2,1-3H3,(H,31,36)(H2,32,33,37)
• InChIKey: SVQMWUZVLYEILS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 69295910) is 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cc(-c3cccc4c3CNC4=O)ccc2F)n(-c2cccc(F)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

The InChIKey is SVQMWUZVLYEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2/c1-28(2,3)24-14-25(35(34-24)18-7-4-6-17(29)13-18)33-27(37)32-23-12-16(10-11-22(23)30)19-8-5-9-20-21(19)15-31-26(20)36/h4-14H,15H2,1-3H3,(H,31,36)(H2,32,33,37).

What are the key properties of 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?

1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 501.54 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[2-fluoro-5-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 69295910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).