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

C24H21ClF2N4O4S — CID 24991747

IUPAC[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C24H21ClF2N4O4S/c1-13(2)36(33,34)35-17-6-4-5-14(9-17)24(22(32)31(3)23(28)30-24)15-7-8-20(26)18(10-15)19-11-16(25)12-29-21(19)27/h4-13H,1-3H3,(H2,28,30)
InChIKeyPWSJMHNICYARHA-UHFFFAOYSA-N
MW534.97 g/mol
LogP3.83
Rot. Bonds6

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

[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate (PubChem CID 24991747) has the molecular formula C24H21ClF2N4O4S and a molecular weight of 534.97 g/mol. Its IUPAC name is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
PubChem CID24991747
Molecular FormulaC24H21ClF2N4O4S
Molecular Weight534.97 g/mol
Exact Mass534.09
IUPAC Name[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate
SMILESCC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C24H21ClF2N4O4S/c1-13(2)36(33,34)35-17-6-4-5-14(9-17)24(22(32)31(3)23(28)30-24)15-7-8-20(26)18(10-15)19-11-16(25)12-29-21(19)27/h4-13H,1-3H3,(H2,28,30)
InChIKeyPWSJMHNICYARHA-UHFFFAOYSA-N
XLogP3.83
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.97
LogP ≤ 53.83
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The IUPAC name of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate (CID 24991747) is [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The canonical SMILES for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate is CC(C)S(=O)(=O)Oc1cccc(C2(c3ccc(F)c(-c4cc(Cl)cnc4F)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
The InChIKey is PWSJMHNICYARHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4S/c1-13(2)36(33,34)35-17-6-4-5-14(9-17)24(22(32)31(3)23(28)30-24)15-7-8-20(26)18(10-15)19-11-16(25)12-29-21(19)27/h4-13H,1-3H3,(H2,28,30).
What are the key properties of [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate?
[3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate has a molecular weight of 534.97 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-[3-(5-chloro-2-fluoro-3-pyridinyl)-4-fluorophenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 24991747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).