1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid

C26H25F2N3O5S — CID 87748239

IUPAC1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C2(c3cccc(-c4c(F)ccc(OC)c4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
InChIInChI=1S/C26H25F2N3O5S/c1-4-21(37(33,34)35)15-8-10-17(11-9-15)26(24(32)31(2)25(29)30-26)18-7-5-6-16(14-18)22-19(27)12-13-20(36-3)23(22)28/h5-14,21H,4H2,1-3H3,(H2,29,30)(H,33,34,35)
InChIKeyODAPCMRPWQAKDR-UHFFFAOYSA-N
MW529.57 g/mol
LogP4.01
Rot. Bonds7

About 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid

1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87748239) has the molecular formula C26H25F2N3O5S and a molecular weight of 529.57 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
PubChem CID87748239
Molecular FormulaC26H25F2N3O5S
Molecular Weight529.57 g/mol
Exact Mass529.15
IUPAC Name1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1ccc(C2(c3cccc(-c4c(F)ccc(OC)c4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O
InChIInChI=1S/C26H25F2N3O5S/c1-4-21(37(33,34)35)15-8-10-17(11-9-15)26(24(32)31(2)25(29)30-26)18-7-5-6-16(14-18)22-19(27)12-13-20(36-3)23(22)28/h5-14,21H,4H2,1-3H3,(H2,29,30)(H,33,34,35)
InChIKeyODAPCMRPWQAKDR-UHFFFAOYSA-N
XLogP4.01
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87748239) is 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CCC(c1ccc(C2(c3cccc(-c4c(F)ccc(OC)c4F)c3)N=C(N)N(C)C2=O)cc1)S(=O)(=O)O.
What is the InChIKey of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is ODAPCMRPWQAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O5S/c1-4-21(37(33,34)35)15-8-10-17(11-9-15)26(24(32)31(2)25(29)30-26)18-7-5-6-16(14-18)22-19(27)12-13-20(36-3)23(22)28/h5-14,21H,4H2,1-3H3,(H2,29,30)(H,33,34,35).
What are the key properties of 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 529.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-4-[3-(2,6-difluoro-3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87748239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).