[4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate

C21H15ClF2N4O4S — CID 87681666

IUPAC[4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4cc(F)cnc4Cl)c3)N=C(N)NC2=O)cc1
InChIInChI=1S/C21H15ClF2N4O4S/c1-33(30,31)32-14-5-2-11(3-6-14)21(19(29)27-20(25)28-21)12-4-7-17(24)15(8-12)16-9-13(23)10-26-18(16)22/h2-10H,1H3,(H3,25,27,28,29)
InChIKeyVZHZLMMDTSSEGW-UHFFFAOYSA-N
MW492.89 g/mol
LogP2.71
Rot. Bonds5

About [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate

[4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (PubChem CID 87681666) has the molecular formula C21H15ClF2N4O4S and a molecular weight of 492.89 g/mol. Its IUPAC name is [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
PubChem CID87681666
Molecular FormulaC21H15ClF2N4O4S
Molecular Weight492.89 g/mol
Exact Mass492.05
IUPAC Name[4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4cc(F)cnc4Cl)c3)N=C(N)NC2=O)cc1
InChIInChI=1S/C21H15ClF2N4O4S/c1-33(30,31)32-14-5-2-11(3-6-14)21(19(29)27-20(25)28-21)12-4-7-17(24)15(8-12)16-9-13(23)10-26-18(16)22/h2-10H,1H3,(H3,25,27,28,29)
InChIKeyVZHZLMMDTSSEGW-UHFFFAOYSA-N
XLogP2.71
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.89
LogP ≤ 52.71
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate (CID 87681666) is [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(C2(c3ccc(F)c(-c4cc(F)cnc4Cl)c3)N=C(N)NC2=O)cc1.
What is the InChIKey of [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is VZHZLMMDTSSEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O4S/c1-33(30,31)32-14-5-2-11(3-6-14)21(19(29)27-20(25)28-21)12-4-7-17(24)15(8-12)16-9-13(23)10-26-18(16)22/h2-10H,1H3,(H3,25,27,28,29).
What are the key properties of [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 492.89 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[3-(2-chloro-5-fluoro-3-pyridinyl)-4-fluorophenyl]-5-oxo-1H-imidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87681666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).