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

C22H18F4N3O4P — CID 135224488

IUPAC[3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate
SMILESCC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(OP(=O)(O)O)cc1F
InChIInChI=1S/C22H18F4N3O4P/c1-12(2)20-21(16-7-6-15(9-17(16)23)33-34(30,31)32)29-11-18(27-10-19(29)28-20)13-4-3-5-14(8-13)22(24,25)26/h3-12H,1-2H3,(H2,30,31,32)
InChIKeyPGHOCCRBWYFIRR-UHFFFAOYSA-N
MW495.37 g/mol
LogP5.82
Rot. Bonds5

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

[3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate (PubChem CID 135224488) has the molecular formula C22H18F4N3O4P and a molecular weight of 495.37 g/mol. Its IUPAC name is [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate
PubChem CID135224488
Molecular FormulaC22H18F4N3O4P
Molecular Weight495.37 g/mol
Exact Mass495.10
IUPAC Name[3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate
SMILESCC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(OP(=O)(O)O)cc1F
InChIInChI=1S/C22H18F4N3O4P/c1-12(2)20-21(16-7-6-15(9-17(16)23)33-34(30,31)32)29-11-18(27-10-19(29)28-20)13-4-3-5-14(8-13)22(24,25)26/h3-12H,1-2H3,(H2,30,31,32)
InChIKeyPGHOCCRBWYFIRR-UHFFFAOYSA-N
XLogP5.82
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.37
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?
The IUPAC name of [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate (CID 135224488) is [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?
The canonical SMILES for [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate is CC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc(OP(=O)(O)O)cc1F.
What is the InChIKey of [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?
The InChIKey is PGHOCCRBWYFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N3O4P/c1-12(2)20-21(16-7-6-15(9-17(16)23)33-34(30,31)32)29-11-18(27-10-19(29)28-20)13-4-3-5-14(8-13)22(24,25)26/h3-12H,1-2H3,(H2,30,31,32).
What are the key properties of [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate?
[3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate has a molecular weight of 495.37 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[2-propan-2-yl-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 135224488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).