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

C21H18FN5O4S — CID 24987301

IUPAC[4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2cncc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C21H18FN5O4S/c1-27-19(28)21(26-20(27)23,14-5-7-16(8-6-14)31-32(2,29)30)15-10-13(11-24-12-15)17-4-3-9-25-18(17)22/h3-12H,1-2H3,(H2,23,26)
InChIKeyZUXUAGIQEFPGSE-UHFFFAOYSA-N
MW455.47 g/mol
LogP1.65
Rot. Bonds5

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

[4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (PubChem CID 24987301) has the molecular formula C21H18FN5O4S and a molecular weight of 455.47 g/mol. Its IUPAC name is [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
PubChem CID24987301
Molecular FormulaC21H18FN5O4S
Molecular Weight455.47 g/mol
Exact Mass455.11
IUPAC Name[4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate
SMILESCN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2cncc(-c3cccnc3F)c2)N=C1N
InChIInChI=1S/C21H18FN5O4S/c1-27-19(28)21(26-20(27)23,14-5-7-16(8-6-14)31-32(2,29)30)15-10-13(11-24-12-15)17-4-3-9-25-18(17)22/h3-12H,1-2H3,(H2,23,26)
InChIKeyZUXUAGIQEFPGSE-UHFFFAOYSA-N
XLogP1.65
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The IUPAC name of [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate (CID 24987301) is [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is CN1C(=O)C(c2ccc(OS(C)(=O)=O)cc2)(c2cncc(-c3cccnc3F)c2)N=C1N.
What is the InChIKey of [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
The InChIKey is ZUXUAGIQEFPGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4S/c1-27-19(28)21(26-20(27)23,14-5-7-16(8-6-14)31-32(2,29)30)15-10-13(11-24-12-15)17-4-3-9-25-18(17)22/h3-12H,1-2H3,(H2,23,26).
What are the key properties of [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate?
[4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate has a molecular weight of 455.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-4-[5-(2-fluoro-3-pyridinyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24987301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).