1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

C26H20F3N7O2 — CID 135505693

About 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea

1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (PubChem CID 135505693) has the molecular formula C26H20F3N7O2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• PubChem CID: 135505693
• Molecular Formula: C26H20F3N7O2
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea
• SMILES: O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1O
• InChI: InChI=1S/C26H20F3N7O2/c27-26(28,29)18-4-5-22(37)20(13-18)35-25(38)33-19-3-1-2-17(12-19)21-15-36-11-10-31-24(36)23(34-21)32-14-16-6-8-30-9-7-16/h1-13,15,37H,14H2,(H,32,34)(H2,33,35,38)
• InChIKey: OCOHRESDZFYIIC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 116.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The IUPAC name of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea (CID 135505693) is 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The canonical SMILES for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is O=C(Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1)Nc1cc(C(F)(F)F)ccc1O.

What is the InChIKey of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

The InChIKey is OCOHRESDZFYIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O2/c27-26(28,29)18-4-5-22(37)20(13-18)35-25(38)33-19-3-1-2-17(12-19)21-15-36-11-10-31-24(36)23(34-21)32-14-16-6-8-30-9-7-16/h1-13,15,37H,14H2,(H,32,34)(H2,33,35,38).

What are the key properties of 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea?

1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea has a molecular weight of 519.49 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea is sourced from PubChem (CID 135505693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).