3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid

C25H22F2N4O6S — CID 23877637

IUPAC3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccncc2)CCN1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N4O6S/c26-18-3-1-16(2-4-18)21(15-22(32)33)29-23(34)24-30(25(35)17-9-11-28-12-10-17)13-14-31(24)38(36,37)20-7-5-19(27)6-8-20/h1-12,21,24H,13-15H2,(H,29,34)(H,32,33)
InChIKeyQPHRVSUUIKFUDA-UHFFFAOYSA-N
MW544.54 g/mol
LogP2.16
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23877637) has the molecular formula C25H22F2N4O6S and a molecular weight of 544.54 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23877637
Molecular FormulaC25H22F2N4O6S
Molecular Weight544.54 g/mol
Exact Mass544.12
IUPAC Name3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)C1N(C(=O)c2ccncc2)CCN1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H22F2N4O6S/c26-18-3-1-16(2-4-18)21(15-22(32)33)29-23(34)24-30(25(35)17-9-11-28-12-10-17)13-14-31(24)38(36,37)20-7-5-19(27)6-8-20/h1-12,21,24H,13-15H2,(H,29,34)(H,32,33)
InChIKeyQPHRVSUUIKFUDA-UHFFFAOYSA-N
XLogP2.16
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid (CID 23877637) is 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)C1N(C(=O)c2ccncc2)CCN1S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is QPHRVSUUIKFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O6S/c26-18-3-1-16(2-4-18)21(15-22(32)33)29-23(34)24-30(25(35)17-9-11-28-12-10-17)13-14-31(24)38(36,37)20-7-5-19(27)6-8-20/h1-12,21,24H,13-15H2,(H,29,34)(H,32,33).
What are the key properties of 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 544.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)sulfonyl-3-(pyridine-4-carbonyl)imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23877637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).