1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid

C24H22ClFN4O4S — CID 87749663

IUPAC1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1)S(=O)(=O)O
InChIInChI=1S/C24H22ClFN4O4S/c1-3-20(35(32,33)34)15-7-5-9-17(11-15)24(22(31)30(2)23(27)29-24)16-8-4-6-14(10-16)19-12-18(25)13-28-21(19)26/h4-13,20H,3H2,1-2H3,(H2,27,29)(H,32,33,34)
InChIKeyJAANXIIHRJLNQS-UHFFFAOYSA-N
MW516.98 g/mol
LogP3.91
Rot. Bonds6

About 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid

1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (PubChem CID 87749663) has the molecular formula C24H22ClFN4O4S and a molecular weight of 516.98 g/mol. Its IUPAC name is 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
PubChem CID87749663
Molecular FormulaC24H22ClFN4O4S
Molecular Weight516.98 g/mol
Exact Mass516.10
IUPAC Name1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid
SMILESCCC(c1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1)S(=O)(=O)O
InChIInChI=1S/C24H22ClFN4O4S/c1-3-20(35(32,33)34)15-7-5-9-17(11-15)24(22(31)30(2)23(27)29-24)16-8-4-6-14(10-16)19-12-18(25)13-28-21(19)26/h4-13,20H,3H2,1-2H3,(H2,27,29)(H,32,33,34)
InChIKeyJAANXIIHRJLNQS-UHFFFAOYSA-N
XLogP3.91
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The IUPAC name of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid (CID 87749663) is 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid.
What is the SMILES notation for 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The canonical SMILES for 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is CCC(c1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1)S(=O)(=O)O.
What is the InChIKey of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
The InChIKey is JAANXIIHRJLNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4S/c1-3-20(35(32,33)34)15-7-5-9-17(11-15)24(22(31)30(2)23(27)29-24)16-8-4-6-14(10-16)19-12-18(25)13-28-21(19)26/h4-13,20H,3H2,1-2H3,(H2,27,29)(H,32,33,34).
What are the key properties of 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid?
1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid has a molecular weight of 516.98 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]propane-1-sulfonic acid is sourced from PubChem (CID 87749663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).