1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid

C21H25FN6O6S — CID 174507582

IUPAC1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid
SMILESCC(C)C1NC(S(=O)(=O)O)N(c2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)cn2)C1=O
InChIInChI=1S/C21H25FN6O6S/c1-13(2)18-19(29)28(20(25-18)35(31,32)33)17-6-4-15(12-24-17)34-21(30)27-9-7-26(8-10-27)16-5-3-14(22)11-23-16/h3-6,11-13,18,20,25H,7-10H2,1-2H3,(H,31,32,33)
InChIKeyUGKIGZVWVHGHFS-UHFFFAOYSA-N
MW508.53 g/mol
LogP1.07
Rot. Bonds5

About 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid

1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid (PubChem CID 174507582) has the molecular formula C21H25FN6O6S and a molecular weight of 508.53 g/mol. Its IUPAC name is 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid.

Molecular Properties

Compound Name1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid
PubChem CID174507582
Molecular FormulaC21H25FN6O6S
Molecular Weight508.53 g/mol
Exact Mass508.15
IUPAC Name1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid
SMILESCC(C)C1NC(S(=O)(=O)O)N(c2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)cn2)C1=O
InChIInChI=1S/C21H25FN6O6S/c1-13(2)18-19(29)28(20(25-18)35(31,32)33)17-6-4-15(12-24-17)34-21(30)27-9-7-26(8-10-27)16-5-3-14(22)11-23-16/h3-6,11-13,18,20,25H,7-10H2,1-2H3,(H,31,32,33)
InChIKeyUGKIGZVWVHGHFS-UHFFFAOYSA-N
XLogP1.07
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid?
The IUPAC name of 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid (CID 174507582) is 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid.
What is the SMILES notation for 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid?
The canonical SMILES for 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid is CC(C)C1NC(S(=O)(=O)O)N(c2ccc(OC(=O)N3CCN(c4ccc(F)cn4)CC3)cn2)C1=O.
What is the InChIKey of 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid?
The InChIKey is UGKIGZVWVHGHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O6S/c1-13(2)18-19(29)28(20(25-18)35(31,32)33)17-6-4-15(12-24-17)34-21(30)27-9-7-26(8-10-27)16-5-3-14(22)11-23-16/h3-6,11-13,18,20,25H,7-10H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid?
1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid has a molecular weight of 508.53 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(5-fluoro-2-pyridinyl)piperazine-1-carbonyl]oxy-2-pyridinyl]-5-oxo-4-propan-2-ylimidazolidine-2-sulfonic acid is sourced from PubChem (CID 174507582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).