1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C28H24F3N7O2 — CID 11512279

About 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 11512279) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• PubChem CID: 11512279
• Molecular Formula: C28H24F3N7O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• SMILES: CCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1C(F)(F)F
• InChI: InChI=1S/C28H24F3N7O2/c1-2-40-24-7-6-21(15-22(24)28(29,30)31)36-27(39)35-20-5-3-4-19(14-20)23-17-38-13-12-33-26(38)25(37-23)34-16-18-8-10-32-11-9-18/h3-15,17H,2,16H2,1H3,(H,34,37)(H2,35,36,39)
• InChIKey: YPXPXOBBCSLOIK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 105.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The IUPAC name of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 11512279) is 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The canonical SMILES for 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is CCOc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(NCc4ccncc4)n3)c2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The InChIKey is YPXPXOBBCSLOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-2-40-24-7-6-21(15-22(24)28(29,30)31)36-27(39)35-20-5-3-4-19(14-20)23-17-38-13-12-33-26(38)25(37-23)34-16-18-8-10-32-11-9-18/h3-15,17H,2,16H2,1H3,(H,34,37)(H2,35,36,39).

What are the key properties of 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 547.54 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 11512279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).