[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate

C22H15F5N4O4S — CID 24986228

IUPAC[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H15F5N4O4S/c1-31-19(32)21(30-20(31)28,12-4-7-14(8-5-12)35-36(33,34)22(25,26)27)13-6-9-17(23)16(11-13)15-3-2-10-29-18(15)24/h2-11H,1H3,(H2,28,30)
InChIKeyTYVPEJCULGPEBY-UHFFFAOYSA-N
MW526.44 g/mol
LogP3.29
Rot. Bonds5

About [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate

[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (PubChem CID 24986228) has the molecular formula C22H15F5N4O4S and a molecular weight of 526.44 g/mol. Its IUPAC name is [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
PubChem CID24986228
Molecular FormulaC22H15F5N4O4S
Molecular Weight526.44 g/mol
Exact Mass526.07
IUPAC Name[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C22H15F5N4O4S/c1-31-19(32)21(30-20(31)28,12-4-7-14(8-5-12)35-36(33,34)22(25,26)27)13-6-9-17(23)16(11-13)15-3-2-10-29-18(15)24/h2-11H,1H3,(H2,28,30)
InChIKeyTYVPEJCULGPEBY-UHFFFAOYSA-N
XLogP3.29
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate (CID 24986228) is [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is CN1C(=O)C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)(c2ccc(F)c(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is TYVPEJCULGPEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O4S/c1-31-19(32)21(30-20(31)28,12-4-7-14(8-5-12)35-36(33,34)22(25,26)27)13-6-9-17(23)16(11-13)15-3-2-10-29-18(15)24/h2-11H,1H3,(H2,28,30).
What are the key properties of [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate?
[4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 526.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 24986228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).