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

C20H14ClF3N6O — CID 174490474

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

1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea (PubChem CID 174490474) has the molecular formula C20H14ClF3N6O and a molecular weight of 446.82 g/mol. Its IUPAC name is 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea
• PubChem CID: 174490474
• Molecular Formula: C20H14ClF3N6O
• Molecular Weight: 446.82 g/mol
• Exact Mass: 446.09
• IUPAC Name: 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea
• SMILES: O=C(Nc1cccc(-c2cn3ccnc3c(Nc3ccc(Cl)cc3)n2)c1)NC(F)(F)F
• InChI: InChI=1S/C20H14ClF3N6O/c21-13-4-6-14(7-5-13)26-17-18-25-8-9-30(18)11-16(28-17)12-2-1-3-15(10-12)27-19(31)29-20(22,23)24/h1-11H,(H,26,28)(H2,27,29,31)
• InChIKey: FYNRBFLFJSQTQJ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 83.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.82
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea (CID 174490474) is 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea.

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

The canonical SMILES for 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea is O=C(Nc1cccc(-c2cn3ccnc3c(Nc3ccc(Cl)cc3)n2)c1)NC(F)(F)F.

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

The InChIKey is FYNRBFLFJSQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O/c21-13-4-6-14(7-5-13)26-17-18-25-8-9-30(18)11-16(28-17)12-2-1-3-15(10-12)27-19(31)29-20(22,23)24/h1-11H,(H,26,28)(H2,27,29,31).

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

1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea has a molecular weight of 446.82 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-(4-chloroanilino)imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-(trifluoromethyl)urea is sourced from PubChem (CID 174490474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).