[3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate

C22H16F6N3O4P — CID 135222501

About [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate

[3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate (PubChem CID 135222501) has the molecular formula C22H16F6N3O4P and a molecular weight of 531.35 g/mol. Its IUPAC name is [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate
• PubChem CID: 135222501
• Molecular Formula: C22H16F6N3O4P
• Molecular Weight: 531.35 g/mol
• Exact Mass: 531.08
• IUPAC Name: [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate
• SMILES: CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(OP(=O)(O)O)cc1F
• InChI: InChI=1S/C22H16F6N3O4P/c1-10(2)20-21(19-15(24)6-12(7-16(19)25)35-36(32,33)34)31-9-17(29-8-18(31)30-20)11-3-4-14(23)13(5-11)22(26,27)28/h3-10H,1-2H3,(H2,32,33,34)
• InChIKey: RWDYOEQFDWFJCN-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.35
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?

The IUPAC name of [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate (CID 135222501) is [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?

The canonical SMILES for [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate is CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(OP(=O)(O)O)cc1F.

What is the InChIKey of [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?

The InChIKey is RWDYOEQFDWFJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N3O4P/c1-10(2)20-21(19-15(24)6-12(7-16(19)25)35-36(32,33)34)31-9-17(29-8-18(31)30-20)11-3-4-14(23)13(5-11)22(26,27)28/h3-10H,1-2H3,(H2,32,33,34).

What are the key properties of [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?

[3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 531.35 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-2-propan-2-ylimidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 135222501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).